20005 lines
995 KiB
Plaintext
20005 lines
995 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 09:19:54 2019
|
||
Host name : nazare020.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 1.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: N2/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 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 0.75000000 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 0.7500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.411418 0.000000 1.000000 0.000000
|
||
IC 4.411418 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 114561.59 MHz ( 3.821363 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.666666666667 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 0.35 seconds
|
||
Total CPU time used in HERMIT: 0.37 seconds
|
||
Total wall time used in HERMIT: 0.11 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
|
||
-15.823956 -1.436432 -0.375653
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.736819 -0.783069 -0.121671
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.300893
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.300893
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:19:54 2019
|
||
Host name : nazare020.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 -107.735987662 4.60D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982048
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.422881033 1.20D+00 -6.87D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.949019
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.467143303 1.86D-01 -4.43D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963455
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.469810026 4.11D-02 -2.67D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963467
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.469972754 4.22D-03 -1.63D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963635
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.469974600 4.54D-04 -1.85D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963637
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.469974620 7.46D-05 -2.01D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963640
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.469974620 8.40D-06 -6.13D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963639
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.469974620 4.41D-07 -5.43D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.469974620285 4.41D-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 -15.58987829 -1.66158237 -0.65679523 0.43031261 0.50763709
|
||
1.05193164 1.51418907 1.99437682 3.42311434 3.97799900
|
||
4.28978375 4.90583590 5.93348938 8.68896891 10.78644650
|
||
12.00966473
|
||
|
||
2 B3u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837
|
||
4.40672018 5.32608497 6.08718412
|
||
|
||
3 B2u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837
|
||
4.40672018 5.32608497 6.08718412
|
||
|
||
4 B1g 1.05193164 3.97799900 4.90583590
|
||
|
||
5 B1u -15.55100786 -0.66594722 0.43306848 0.80041142 1.57818683
|
||
1.62879392 2.03257838 3.30869986 4.73235582 4.80625852
|
||
5.67159742 6.27287189 6.53102093 11.84115687 12.38685405
|
||
49.36252759
|
||
|
||
6 B2g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930
|
||
4.75498992 6.89063073 8.73363674
|
||
|
||
7 B3g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930
|
||
4.75498992 6.89063073 8.73363674
|
||
|
||
8 Au 1.62879392 4.80625852 6.27287189
|
||
|
||
E(LUMO) : 0.32069688 au (symmetry 6)
|
||
- E(HOMO) : -0.65679523 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.97749211 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.141 0.029
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.469974620285
|
||
@ Nuclear repulsion: 32.666666666667
|
||
@ Electronic energy: -141.136641286952
|
||
|
||
@ Final gradient norm: 0.000000441350
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:19:54 2019
|
||
Host name : nazare020.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 0.7025 -0.0555 0.0205 0.0755 0.0501 -0.0000 0.1323
|
||
2 N :s -0.0021 0.6507 0.2212 -0.0077 0.2085 -0.0000 0.8960
|
||
3 N :s 0.0049 -0.0325 -0.0084 -0.5437 0.2815 0.0000 -1.1382
|
||
4 N :s -0.0022 -0.1733 0.2269 2.0401 -0.1321 0.0000 1.1898
|
||
5 N :pz -0.0109 -0.5665 0.7885 -0.1819 -0.2013 0.0000 -0.3082
|
||
6 N :pz 0.0059 0.2239 -0.1697 -0.1255 -0.4645 -0.0000 0.7083
|
||
7 N :pz 0.0042 0.1772 -0.1345 -0.0908 1.8516 -0.0000 -1.3722
|
||
8 N :dxx -0.0005 -0.0077 0.0069 -0.0646 0.0071 -0.0003 -0.1168
|
||
9 N :dyy -0.0005 -0.0077 0.0069 -0.0646 0.0071 0.0003 -0.1168
|
||
10 N :dzz 0.0014 0.0176 -0.0137 -0.0645 0.0212 0.0000 -0.0628
|
||
11 N :dxx 0.0011 -0.0125 -0.0013 -0.3938 0.1372 -0.2802 -0.7994
|
||
12 N :dyy 0.0011 -0.0125 -0.0013 -0.3938 0.1372 0.2802 -0.7994
|
||
13 N :dzz 0.0005 -0.0181 0.0015 -0.4799 -0.0907 0.0000 0.1676
|
||
14 N :fxxz 0.0002 -0.0062 0.0028 0.0105 0.0309 0.0004 -0.0186
|
||
15 N :fyyz 0.0002 -0.0062 0.0028 0.0105 0.0309 -0.0004 -0.0186
|
||
16 N :fzzz -0.0002 -0.0100 0.0061 0.0129 0.0715 -0.0000 -0.1251
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5518 0.1523 -0.0000 0.3622 0.0000 1.1707
|
||
2 N :s -2.5175 0.7915 0.0000 1.2856 0.0000 3.6228
|
||
3 N :s 0.1096 0.7153 -0.0000 -1.6343 0.0000 -1.7161
|
||
4 N :s -0.2739 -0.9422 0.0000 -0.0473 -0.0000 -0.2863
|
||
5 N :pz -1.0831 -1.8813 0.0000 0.3610 -0.0000 0.5557
|
||
6 N :pz 1.5968 3.7457 -0.0000 1.1574 0.0000 -4.6460
|
||
7 N :pz -0.4428 1.0343 -0.0000 -0.9956 -0.0000 -0.0201
|
||
8 N :dxx 0.0600 0.0521 0.2024 0.0236 0.3516 -0.1892
|
||
9 N :dyy 0.0600 0.0521 -0.2024 0.0236 -0.3516 -0.1892
|
||
10 N :dzz 0.1105 0.1779 0.0000 -0.2872 -0.0000 -0.5725
|
||
11 N :dxx 0.3498 0.4338 -0.1432 -0.4311 -0.1209 -0.6605
|
||
12 N :dyy 0.3498 0.4338 0.1432 -0.4311 0.1209 -0.6605
|
||
13 N :dzz 1.0545 -0.7777 -0.0000 0.4419 -0.0000 -0.0693
|
||
14 N :fxxz -0.1064 -0.1127 -0.2268 -0.0908 0.2142 0.6403
|
||
15 N :fyyz -0.1064 -0.1127 0.2268 -0.0908 -0.2142 0.6403
|
||
16 N :fzzz -0.2215 -0.2886 -0.0000 -0.4960 -0.0000 0.6151
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7137 -0.0717 -0.1404 -2.6872 -0.0000 0.7608 -0.2778
|
||
2 N :px -0.0677 -0.9066 0.8731 4.3202 0.0000 -1.1323 3.9969
|
||
3 N :px -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544
|
||
4 N :dxz -0.0350 0.0298 -0.0134 0.0585 -0.0000 0.7427 -0.0825
|
||
5 N :dxz -0.0329 0.0179 0.8303 -0.0753 0.0000 -0.5522 0.0374
|
||
6 N :fxxx -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137
|
||
7 N :fxyy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137
|
||
8 N :fxzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625
|
||
|
||
Orbital 8
|
||
1 N :px -1.8885
|
||
2 N :px 2.2888
|
||
3 N :px 0.5052
|
||
4 N :dxz 0.2589
|
||
5 N :dxz -0.5091
|
||
6 N :fxxx -0.3751
|
||
7 N :fxyy -0.3751
|
||
8 N :fxzz 0.4413
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7137 -0.0717 -0.1404 -2.6872 0.0000 0.7608 -0.2778
|
||
2 N :py -0.0677 -0.9066 0.8731 4.3202 -0.0000 -1.1323 3.9969
|
||
3 N :py -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544
|
||
4 N :dyz -0.0350 0.0298 -0.0134 0.0585 0.0000 0.7427 -0.0825
|
||
5 N :dyz -0.0329 0.0179 0.8303 -0.0753 -0.0000 -0.5522 0.0374
|
||
6 N :fxxy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137
|
||
7 N :fyyy -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137
|
||
8 N :fyzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625
|
||
|
||
Orbital 8
|
||
1 N :py -1.8885
|
||
2 N :py 2.2888
|
||
3 N :py 0.5052
|
||
4 N :dyz 0.2589
|
||
5 N :dyz -0.5091
|
||
6 N :fxxy -0.3751
|
||
7 N :fyyy -0.3751
|
||
8 N :fyzz 0.4413
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0006 -0.4049 0.7032
|
||
2 N :dxy 0.5603 0.2864 -0.2417
|
||
3 N :fxyz -0.0008 0.4537 0.4284
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7061 -0.0013 -0.0219 0.0854 0.0469 0.0000 -0.2163
|
||
2 N :s -0.0037 0.5757 -0.3387 0.1388 -0.2162 0.0000 -1.2882
|
||
3 N :s 0.0074 -0.0052 -0.0755 -0.8583 0.0925 -0.0000 1.8416
|
||
4 N :s -0.0069 0.0218 -13.8562 32.4080 13.0594 0.0000 -20.3099
|
||
5 N :pz -0.0095 0.3888 -0.0776 -0.1659 -0.0078 0.0000 -0.6265
|
||
6 N :pz 0.0045 -0.0213 -0.0234 -1.3140 0.2387 -0.0000 0.2027
|
||
7 N :pz 0.0042 0.0018 5.1882 -8.7950 -4.1353 -0.0000 4.9976
|
||
8 N :dxx -0.0001 0.0020 -0.0165 -0.0939 0.0015 -0.0101 0.1974
|
||
9 N :dyy -0.0001 0.0020 -0.0165 -0.0939 0.0015 0.0101 0.1974
|
||
10 N :dzz 0.0016 -0.0011 0.0092 -0.0655 -0.0031 -0.0000 0.1788
|
||
11 N :dxx 0.0015 0.0065 0.0390 -0.9229 -0.3483 0.5896 1.6891
|
||
12 N :dyy 0.0015 0.0065 0.0390 -0.9229 -0.3483 -0.5896 1.6891
|
||
13 N :dzz 0.0020 -0.0007 -0.1362 -0.5650 0.5125 -0.0000 1.3750
|
||
14 N :fxxz -0.0001 0.0015 0.0214 0.0282 -0.0584 -0.0392 -0.0097
|
||
15 N :fyyz -0.0001 0.0015 0.0214 0.0282 -0.0584 0.0392 -0.0097
|
||
16 N :fzzz -0.0004 0.0013 0.0251 0.0113 -0.0641 0.0000 -0.0178
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.2599 0.3157 -0.0000 0.0009 -0.0000
|
||
2 N :s 1.5578 0.5638 0.0000 -0.1894 0.0000
|
||
3 N :s -0.5113 -3.8723 0.0000 0.7446 0.0000
|
||
4 N :s 10.7967 7.5364 -0.0000 5.4563 -0.0000
|
||
5 N :pz -2.0389 -1.0721 0.0000 -0.4281 0.0000
|
||
6 N :pz 2.2060 4.0723 -0.0000 -1.0237 -0.0000
|
||
7 N :pz -2.5321 -0.9155 0.0000 -1.3374 0.0000
|
||
8 N :dxx 0.0618 -0.4057 0.2803 0.0562 -0.3854
|
||
9 N :dyy 0.0618 -0.4057 -0.2803 0.0562 0.3854
|
||
10 N :dzz -0.3696 -0.5351 0.0000 -0.0241 0.0000
|
||
11 N :dxx -0.7778 -1.3594 -0.4583 -0.3338 -0.1844
|
||
12 N :dyy -0.7778 -1.3594 0.4583 -0.3338 0.1844
|
||
13 N :dzz -0.1077 -2.0349 0.0000 0.2805 0.0000
|
||
14 N :fxxz -0.2518 -0.0750 0.3666 0.6137 0.5825
|
||
15 N :fyyz -0.2518 -0.0750 -0.3666 0.6137 -0.5825
|
||
16 N :fzzz -0.1457 0.1092 0.0000 -0.1218 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723
|
||
2 N :px -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710
|
||
3 N :px 1.2691 2.1723 -1.4289 1.1289 0.8233 0.0000 0.5270
|
||
4 N :dxz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 -0.0000 -0.6605
|
||
5 N :dxz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 -0.0000 -2.7421
|
||
6 N :fxxx 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625
|
||
7 N :fxyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625
|
||
8 N :fxzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586
|
||
|
||
Orbital 8
|
||
1 N :px 2.9204
|
||
2 N :px -3.5466
|
||
3 N :px -0.2132
|
||
4 N :dxz -1.7032
|
||
5 N :dxz -0.7189
|
||
6 N :fxxx 0.4105
|
||
7 N :fxyy 0.4105
|
||
8 N :fxzz 1.2209
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723
|
||
2 N :py -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710
|
||
3 N :py 1.2691 2.1723 -1.4289 1.1289 0.8233 -0.0000 0.5270
|
||
4 N :dyz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 0.0000 -0.6605
|
||
5 N :dyz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 0.0000 -2.7421
|
||
6 N :fxxy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625
|
||
7 N :fyyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625
|
||
8 N :fyzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586
|
||
|
||
Orbital 8
|
||
1 N :py 2.9204
|
||
2 N :py -3.5466
|
||
3 N :py -0.2132
|
||
4 N :dyz -1.7032
|
||
5 N :dyz -0.7189
|
||
6 N :fxxy 0.4105
|
||
7 N :fyyy 0.4105
|
||
8 N :fyzz 1.2209
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0203 -0.5606 0.7707
|
||
2 N :dxy 1.1793 0.9166 0.3687
|
||
3 N :fxyz -0.0784 -0.7333 -1.1649
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:19:54 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5899
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5510
|
||
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 : -108.7851632867235168
|
||
Iter. 1: Coupled cluster CC2 energy : -108.7851318301661507
|
||
Iter. 2: Coupled cluster CC2 energy : -108.7866997638663946
|
||
Iter. 3: Coupled cluster CC2 energy : -108.7868284762759430
|
||
Iter. 4: Coupled cluster CC2 energy : -108.7868015873190899
|
||
Iter. 5: Coupled cluster CC2 energy : -108.7868011610565588
|
||
Iter. 6: Coupled cluster CC2 energy : -108.7868018187296002
|
||
Iter. 7: Coupled cluster CC2 energy : -108.7868017998940360
|
||
Iter. 8: Coupled cluster CC2 energy : -108.7868017763806847
|
||
Iter. 9: Coupled cluster CC2 energy : -108.7868017775805782
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.786801777581
|
||
Final 2-norm of the CC vector function: 1.49098717D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4699746203
|
||
|
||
Total MP2 energy: -108.7851632867
|
||
|
||
Total CC2 energy: -108.7868017776
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7273215919 19.7914272815
|
||
2 0.7703503293 20.9622987855
|
||
3 0.8165068459 22.2182814944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.059480185674914
|
||
@@ 1 2 -108.016451448329732
|
||
@@ 1 3 -107.970294931659666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9095 %
|
||
|
||
Double Excitation Contribution : 4.0905 %
|
||
|
||
||T1||/||T2|| : 4.8422
|
||
|
||
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 | | 0.928376 |
|
||
| 5 5 | 1 1 | 41 | | -0.241449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.047290 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.066739 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.048752 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.066739 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.048752 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.049419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.195867
|
||
|
||
Printed all double excitations greater than 0.040450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0017 %
|
||
|
||
Double Excitation Contribution : 2.9983 %
|
||
|
||
||T1||/||T2|| : 5.6879
|
||
|
||
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 | | 0.290819 |
|
||
| 1 1 | 2 2 | 15 | | 0.361928 |
|
||
| 5 5 | 1 1 | 41 | | 0.821263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053328 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.048420 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.043311 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.042640 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.042640 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.043605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1652 %
|
||
|
||
Double Excitation Contribution : 4.8348 %
|
||
|
||
||T1||/||T2|| : 4.4366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.860148 |
|
||
| 5 5 | 1 1 | 41 | | -0.431814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.052229 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.055282 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.055282 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.069890 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.047880 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.069890 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.047880 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | -0.044977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195105
|
||
|
||
Printed all double excitations greater than 0.043976
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6567867402 17.8720763325
|
||
2 0.7215728509 19.6349960801
|
||
3 0.8091133144 22.0170932681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.130015037347164
|
||
@@ 1 2 -108.065228926725922
|
||
@@ 1 3 -107.977688463159311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2530 % / 0.5011 %
|
||
|
||
||T1||/||T2|| : 11.4727
|
||
|
||
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 | | 0.860015 |
|
||
| 5 5 | 1 1 | 41 | | 0.428357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.022436 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.017548 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.022436 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.017548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3173 % / 0.7985 %
|
||
|
||
||T1||/||T2|| : 9.4143
|
||
|
||
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 | | -0.445254 |
|
||
| 1 1 | 2 2 | 15 | | 0.549031 |
|
||
| 5 5 | 1 1 | 41 | | 0.692743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.023442 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.021519 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.021321 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.021321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5969 % / 1.2952 %
|
||
|
||
||T1||/||T2|| : 7.2008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.808364 |
|
||
| 5 5 | 1 1 | 41 | | -0.546574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.030137 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032099 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032099 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.033848 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.033848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198099
|
||
|
||
|
||
Printed all double excitations greater than 0.027511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6133971159 16.6913845932
|
||
2 0.7406983500 20.1554273862
|
||
3 0.8681391175 23.6232670750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.173404661711402
|
||
@@ 2 2 -108.046103427555465
|
||
@@ 2 3 -107.918662660045115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2376 %
|
||
|
||
Double Excitation Contribution : 3.7624 %
|
||
|
||
||T1||/||T2|| : 5.0575
|
||
|
||
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 | | 0.963528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.084386 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050293 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.065522 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047816 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.049399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2751 %
|
||
|
||
Double Excitation Contribution : 3.7249 %
|
||
|
||
||T1||/||T2|| : 5.0839
|
||
|
||
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 | | 0.975166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067502 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.048086 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.060684 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045712 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.061518 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196240
|
||
|
||
Printed all double excitations greater than 0.038600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0034 %
|
||
|
||
Double Excitation Contribution : 2.9966 %
|
||
|
||
||T1||/||T2|| : 5.6895
|
||
|
||
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 | | 0.979048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.034984 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069590 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.053150 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.037172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196981
|
||
|
||
Printed all double excitations greater than 0.034622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5163897860 14.0516808695
|
||
2 0.7225648718 19.6619903420
|
||
3 0.8542629213 23.2456765672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.270411991558916
|
||
@@ 2 2 -108.064236905822128
|
||
@@ 2 3 -107.932538856303211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.6278 %
|
||
|
||
||T1||/||T2|| : 10.8453
|
||
|
||
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 | | 0.960442 |
|
||
| 6 5 | 2 1 | 32 | | -0.249175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.020318 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020350 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.020436 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029335 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022029 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.022622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3137 % / 0.7857 %
|
||
|
||
||T1||/||T2|| : 9.4849
|
||
|
||
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 | | 0.975657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.022893 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.023095 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030163 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022010 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030097 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2933 % / 0.6930 %
|
||
|
||
||T1||/||T2|| : 10.0193
|
||
|
||
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 | | 0.971431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025711 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.019927 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019863
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6133971159 16.6913845932
|
||
2 0.7406983500 20.1554273862
|
||
3 0.8681391175 23.6232670750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.173404661711402
|
||
@@ 3 2 -108.046103427555451
|
||
@@ 3 3 -107.918662660045115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2376 %
|
||
|
||
Double Excitation Contribution : 3.7624 %
|
||
|
||
||T1||/||T2|| : 5.0575
|
||
|
||
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 | | 0.963528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.065522 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047816 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.084386 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050293 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.049399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2751 %
|
||
|
||
Double Excitation Contribution : 3.7249 %
|
||
|
||
||T1||/||T2|| : 5.0839
|
||
|
||
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 | | 0.975166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067502 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.048086 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.061518 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.045735 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060684 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196240
|
||
|
||
Printed all double excitations greater than 0.038600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0034 %
|
||
|
||
Double Excitation Contribution : 2.9966 %
|
||
|
||
||T1||/||T2|| : 5.6895
|
||
|
||
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 | | 0.979048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069590 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.037172 |
|
||
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.034984 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.053150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196981
|
||
|
||
Printed all double excitations greater than 0.034622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5163897860 14.0516808695
|
||
2 0.7225648718 19.6619903420
|
||
3 0.8542629213 23.2456765672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.270411991558916
|
||
@@ 3 2 -108.064236905822099
|
||
@@ 3 3 -107.932538856303211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.6278 %
|
||
|
||
||T1||/||T2|| : 10.8453
|
||
|
||
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 | | 0.960442 |
|
||
| 7 5 | 2 1 | 32 | | -0.249175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029335 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022029 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.020318 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020350 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.022622 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.020436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3137 % / 0.7857 %
|
||
|
||
||T1||/||T2|| : 9.4849
|
||
|
||
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 | | 0.975657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.022893 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.023095 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030097 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022361 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030163 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2933 % / 0.6930 %
|
||
|
||
||T1||/||T2|| : 10.0193
|
||
|
||
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 | | 0.971431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025711 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026043 |
|
||
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.019927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019863
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9003533599 24.4998612016
|
||
2 0.9042475431 24.6058273162
|
||
3 1.2296788422 33.4612634295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.886448417657604
|
||
@@ 4 2 -107.882554234480551
|
||
@@ 4 3 -107.557122935397075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3172 %
|
||
|
||
Double Excitation Contribution : 2.6828 %
|
||
|
||
||T1||/||T2|| : 6.0228
|
||
|
||
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 | | 0.696451 |
|
||
| 3 2 | 1 1 | 7 | | 0.696451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043092 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040149 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040149 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197299
|
||
|
||
Printed all double excitations greater than 0.032759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4264 %
|
||
|
||
Double Excitation Contribution : 2.5736 %
|
||
|
||
||T1||/||T2|| : 6.1528
|
||
|
||
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 | | -0.696866 |
|
||
| 3 2 | 1 1 | 7 | | 0.696866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037583 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037583 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037583 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197410
|
||
|
||
Printed all double excitations greater than 0.032085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5165 %
|
||
|
||
Double Excitation Contribution : 3.4835 %
|
||
|
||
||T1||/||T2|| : 5.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.980507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | -0.041492 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.048246 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.058165 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043748 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.058165 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043748 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.044991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196486
|
||
|
||
Printed all double excitations greater than 0.037328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8861199623 24.1125507510
|
||
2 0.9055686672 24.6417769313
|
||
3 1.2129650003 33.0064566575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.900681815251929
|
||
@@ 4 2 -107.881233110396366
|
||
@@ 4 3 -107.573836777238611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1996 % / 0.5715 %
|
||
|
||
||T1||/||T2|| : 11.3437
|
||
|
||
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 | | 0.702562 |
|
||
| 3 2 | 1 1 | 7 | | 0.702562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006971 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004959 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.003582 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005222 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007895 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004731 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004917 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005222 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008237 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005913 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009223 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005048 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005222 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007895 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004917 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004731 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004959 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.003582 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006971 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004536 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.006900 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009102 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.006900 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004536 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008537 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010160 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.003776 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005222 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008237 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009223 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005913 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005048 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008537 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010160 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.003776 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003630 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005595 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | -0.003618 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003658 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004239 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006643 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004181 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017386 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005050 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005275 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004570 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005778 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015909 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007865 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013583 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010263 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011483 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.003579 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004527 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005839 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006596 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008840 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006437 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010236 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.013550 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005894 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007592 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005174 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.003713 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007865 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.013583 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010263 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011483 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.003579 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004527 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004570 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005778 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003630 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005839 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006596 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010236 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.013550 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005894 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007592 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005174 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003713 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005050 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005275 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005595 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.003618 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003658 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004239 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006643 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004181 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015909 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006437 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017386 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008840 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008222 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.004746 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008222 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.004746 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004143 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004143 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006077 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005877 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004162 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007418 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005117 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006077 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007418 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005117 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005877 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.003513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2068 % / 0.6429 %
|
||
|
||
||T1||/||T2|| : 10.8025
|
||
|
||
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 | | -0.703022 |
|
||
| 3 2 | 1 1 | 7 | | 0.703022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020463 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.018435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 0.7151 %
|
||
|
||
||T1||/||T2|| : 10.1092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.990599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.019791 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.019791 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.028496 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021641 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.028496 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021641 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.022245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199029
|
||
|
||
|
||
Printed all double excitations greater than 0.019688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6962244558 18.9452311619
|
||
2 0.7130142472 19.4021046280
|
||
3 0.7369122359 20.0524019804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.090577321824966
|
||
@@ 5 2 -108.073787530369160
|
||
@@ 5 3 -108.049889541668463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7857 %
|
||
|
||
Double Excitation Contribution : 2.2143 %
|
||
|
||
||T1||/||T2|| : 6.6454
|
||
|
||
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 | | -0.680142 |
|
||
| 7 3 | 1 1 | 37 | | 0.680139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033152 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.197773
|
||
|
||
Printed all double excitations greater than 0.029761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7416 %
|
||
|
||
Double Excitation Contribution : 3.2584 %
|
||
|
||
||T1||/||T2|| : 5.4489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.739842 |
|
||
| 5 1 | 1 2 | 15 | | 0.481740 |
|
||
| 6 2 | 1 1 | 29 | | 0.290210 |
|
||
| 7 3 | 1 1 | 37 | | 0.290210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.038736 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.039471 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.066762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196715
|
||
|
||
Printed all double excitations greater than 0.036102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4822 %
|
||
|
||
Double Excitation Contribution : 4.5178 %
|
||
|
||
||T1||/||T2|| : 4.5973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.500577 |
|
||
| 1 5 | 2 1 | 46 | | 0.274042 |
|
||
| 5 1 | 1 2 | 15 | | 0.786279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.049264 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.060970 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.056346 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.047750 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.047751 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.056346 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.058565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195430
|
||
|
||
Printed all double excitations greater than 0.042510
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6118086394 16.6481599509
|
||
2 0.6522067926 17.7474496190
|
||
3 0.6715843695 18.2747403087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.174993138136443
|
||
@@ 5 2 -108.134594984934338
|
||
@@ 5 3 -108.115217408050682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.3464 %
|
||
|
||
||T1||/||T2|| : 14.0843
|
||
|
||
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 | | 0.637568 |
|
||
| 6 2 | 2 1 | 30 | | -0.227809 |
|
||
| 7 3 | 1 1 | 37 | | 0.637584 |
|
||
| 7 3 | 2 1 | 38 | | -0.227813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005082 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.005083 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004956 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009839 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004724 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003298 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003802 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003936 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | 0.003287 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003395 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006889 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003529 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003886 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004345 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007040 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008577 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003187 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005099 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007305 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003300 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004546 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | -0.002960 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004046 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012094 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003551 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003528 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003886 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004346 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007042 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005100 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007307 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003300 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004546 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.002960 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004047 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008576 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003186 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003188 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007197 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009840 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007491 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004725 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004907 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003950 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003395 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003301 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003236 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012095 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004957 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003552 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006888 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003300 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003801 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003936 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | 0.003287 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004863 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004226 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004864 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004226 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003915 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003031 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.002850 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003017 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005974 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005973 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003267 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.002917 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.007761 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003704 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.007761 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003704 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003017 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004430 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004676 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002877 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003299 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007171 |
|
||
| 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003053 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006673 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003562 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004943 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005200 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.002932 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007171 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002932 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006731 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004067 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003353 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003916 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003030 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.002850 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.007762 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003704 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003017 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005973 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003267 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.002917 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003017 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.007762 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003704 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004430 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004676 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.002877 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005973 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007171 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002932 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003300 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006731 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006675 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003561 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004943 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005199 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.007171 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.002932 |
|
||
| 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003053 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004067 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003353 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003887 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003886 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.007196 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007491 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004909 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003951 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003301 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003236 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.002833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1409 % / 0.3940 %
|
||
|
||
||T1||/||T2|| : 13.6367
|
||
|
||
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 | | -0.673042 |
|
||
| 6 2 | 2 1 | 30 | | 0.202717 |
|
||
| 7 3 | 1 1 | 37 | | 0.673054 |
|
||
| 7 3 | 2 1 | 38 | | -0.202715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005362 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009770 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009463 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003808 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007151 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004908 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006158 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004680 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.003711 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004901 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003323 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003788 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004032 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004192 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004635 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003078 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004715 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004588 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004002 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005686 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003050 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006312 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008460 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003625 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005006 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003749 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004119 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013131 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003904 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003098 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004034 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004191 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004634 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | -0.003077 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004711 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004592 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006311 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008460 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003626 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005006 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003748 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004119 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005690 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003051 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003789 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003098 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.009382 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009770 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009463 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.005353 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006160 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004151 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004681 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.003711 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003808 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013132 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.005360 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003903 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004904 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007151 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004909 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003324 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003759 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003759 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004181 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003236 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.002983 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005909 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.002997 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008083 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003943 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005461 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003661 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004767 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004793 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003016 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003454 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003229 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004470 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.006963 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006382 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004175 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003037 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002950 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003009 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005176 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.005770 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002978 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002987 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003366 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003740 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003201 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004180 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003236 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.002983 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005460 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003661 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005911 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.002998 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008082 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003944 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004768 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004793 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003016 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003366 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003454 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.002970 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004469 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003228 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006380 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004175 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003010 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005176 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005770 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002978 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.006964 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.002987 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003039 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002949 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003741 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003201 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004067 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004195 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003738 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003457 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003216 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004147 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004068 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004195 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003738 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009381 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005354 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004151 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003457 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003216 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.4514 %
|
||
|
||
||T1||/||T2|| : 12.6092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.643100 |
|
||
| 1 5 | 2 1 | 46 | | 0.241131 |
|
||
| 5 1 | 1 2 | 15 | | 0.651870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.003610 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003516 |
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004243 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | -0.003580 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004239 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006132 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.007734 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004925 |
|
||
| 5 1 1 1 | 10 3 1 2 | 10 16 | (+) 865 | 0.003689 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004225 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005840 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003624 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.003740 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004243 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.009529 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.007377 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008141 |
|
||
| 7 1 3 1 | 7 1 1 1 | 43 1 | (+) 43 | 0.003700 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.012062 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004759 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005528 |
|
||
| 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | -0.003303 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.012062 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004759 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.008378 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.007988 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005860 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.014453 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.008530 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003403 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005633 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007123 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015119 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008303 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.008905 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004794 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003853 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003239 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005633 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007122 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015119 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004795 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003980 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008302 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.008905 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003239 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003329 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003854 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.008530 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.014454 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003403 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.008903 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.008903 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.007983 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.006895 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.004737 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005725 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006205 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005214 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004234 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.005962 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.003280 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007643 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004117 |
|
||
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.004107 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.013965 |
|
||
| 6 1 1 2 | 1 3 1 1 | 1 17 | (+) 3719 | 0.003224 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005247 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003760 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008767 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.008176 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005499 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.004464 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.006147 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.003494 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.006546 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005356 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003475 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003674 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004017 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.004464 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007643 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004117 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.004107 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.013965 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005247 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003760 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008767 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.008176 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005499 |
|
||
| 3 1 5 3 | 2 2 1 1 | 35 19 | (+) 5353 | 0.003224 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.006147 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.003494 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.004464 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.006546 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005356 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003475 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003674 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004017 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.004464 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003329 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004017 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5514531770 15.0058042744
|
||
2 0.7600750898 20.6826952981
|
||
3 0.9209911975 25.0614453299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.235348600535971
|
||
@@ 6 2 -108.026726687737906
|
||
@@ 6 3 -107.865810580054074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4243 %
|
||
|
||
Double Excitation Contribution : 3.5757 %
|
||
|
||
||T1||/||T2|| : 5.1930
|
||
|
||
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 | | 0.957691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078812 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.044897 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.060032 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047994 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3822 %
|
||
|
||
Double Excitation Contribution : 3.6178 %
|
||
|
||
||T1||/||T2|| : 5.1615
|
||
|
||
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 | | 0.976136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045914 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.063234 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.062858 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046398 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.063358 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.051321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196349
|
||
|
||
Printed all double excitations greater than 0.038041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5415 %
|
||
|
||
Double Excitation Contribution : 3.4585 %
|
||
|
||
||T1||/||T2|| : 5.2834
|
||
|
||
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 | | 0.975512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062852 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055617 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.066594 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196511
|
||
|
||
Printed all double excitations greater than 0.037194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4961694186 13.5014566826
|
||
2 0.7519467415 20.4615116871
|
||
3 0.9112063184 24.7951852247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.290632358988063
|
||
@@ 6 2 -108.034855036127681
|
||
@@ 6 3 -107.875595459173198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 0.6282 %
|
||
|
||
||T1||/||T2|| : 10.7057
|
||
|
||
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 | | 0.960461 |
|
||
| 6 1 | 2 2 | 10 | | -0.250106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.019066 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021607 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.028698 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019858 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021894 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.019026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.018601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2729 % / 0.7714 %
|
||
|
||
||T1||/||T2|| : 9.7345
|
||
|
||
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 | | 0.983395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022663 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.021648 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031032 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.023427 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030894 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022911 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.025633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3315 % / 0.8013 %
|
||
|
||
||T1||/||T2|| : 9.3424
|
||
|
||
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 | | 0.974852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032238 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027504 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.024816 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028789 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5514531770 15.0058042744
|
||
2 0.7600750898 20.6826952981
|
||
3 0.9209911975 25.0614453299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.235348600535957
|
||
@@ 7 2 -108.026726687737877
|
||
@@ 7 3 -107.865810580054088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4243 %
|
||
|
||
Double Excitation Contribution : 3.5757 %
|
||
|
||
||T1||/||T2|| : 5.1930
|
||
|
||
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 | | 0.957691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.060032 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047994 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078812 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.044897 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3822 %
|
||
|
||
Double Excitation Contribution : 3.6178 %
|
||
|
||
||T1||/||T2|| : 5.1615
|
||
|
||
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 | | 0.976136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046398 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.062858 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.063358 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.063234 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045914 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.051321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196349
|
||
|
||
Printed all double excitations greater than 0.038041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5415 %
|
||
|
||
Double Excitation Contribution : 3.4585 %
|
||
|
||
||T1||/||T2|| : 5.2834
|
||
|
||
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 | | 0.975512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058128 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055617 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062852 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.066594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196511
|
||
|
||
Printed all double excitations greater than 0.037194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4961694186 13.5014566826
|
||
2 0.7519467415 20.4615116871
|
||
3 0.9112063184 24.7951852247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.290632358988049
|
||
@@ 7 2 -108.034855036127652
|
||
@@ 7 3 -107.875595459173198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 0.6282 %
|
||
|
||
||T1||/||T2|| : 10.7057
|
||
|
||
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 | | 0.960461 |
|
||
| 7 1 | 2 2 | 10 | | -0.250106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.019026 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.028698 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019858 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.019066 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021607 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.018601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2729 % / 0.7714 %
|
||
|
||
||T1||/||T2|| : 9.7345
|
||
|
||
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 | | 0.983395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022911 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.023427 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030894 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.021648 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031032 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022663 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.025633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3315 % / 0.8013 %
|
||
|
||
||T1||/||T2|| : 9.3424
|
||
|
||
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 | | 0.974852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028789 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025944 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027504 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032238 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.024816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6856904552 18.6585864255
|
||
2 0.6962244084 18.9452298737
|
||
3 1.1838414964 32.2139658021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.101111322382081
|
||
@@ 8 2 -108.090577369165572
|
||
@@ 8 3 -107.602960281185119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0878 %
|
||
|
||
Double Excitation Contribution : 1.9122 %
|
||
|
||
||T1||/||T2|| : 7.1621
|
||
|
||
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 | | -0.676734 |
|
||
| 7 2 | 1 1 | 7 | | 0.676736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008499 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007635 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010168 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.006940 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014720 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.006940 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008439 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008257 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010049 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010049 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008257 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007580 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008499 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007635 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014720 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.006940 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010168 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.006940 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008439 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007580 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008557 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005681 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006594 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006200 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005959 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017003 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008025 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.005592 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013135 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.006623 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.005649 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017003 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.008025 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.005592 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009937 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010024 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006243 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013134 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015152 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006525 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008807 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008807 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.005842 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.015152 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006525 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.005842 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007835 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008557 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005681 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006594 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006200 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005959 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.005592 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013135 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013135 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.006623 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.005649 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017003 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.008025 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017003 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008025 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009937 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010024 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.005592 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006243 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008807 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.005842 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008807 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.015152 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006525 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015152 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006525 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.005842 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007835 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | 0.005624 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008499 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006444 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026905 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012064 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.007622 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.006940 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.008876 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010115 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017897 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021477 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007512 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.008610 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.006940 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.010913 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007635 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010286 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.008734 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015305 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.006307 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010067 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.008439 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.005935 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011870 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006652 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010443 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006909 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.005691 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.005935 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | -0.005624 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008499 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006444 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021477 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007512 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.008610 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.006940 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010115 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017896 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007635 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026905 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012064 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.007622 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.006940 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015305 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010286 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.008734 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.006307 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010066 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.008439 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011869 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006651 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010443 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006909 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.010913 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.008876 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.005691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
Printed all double excitations greater than 0.005531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7857 %
|
||
|
||
Double Excitation Contribution : 2.2143 %
|
||
|
||
||T1||/||T2|| : 6.6454
|
||
|
||
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 | | 0.680142 |
|
||
| 7 2 | 1 1 | 7 | | 0.680139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033143 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.197773
|
||
|
||
Printed all double excitations greater than 0.029761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5760 %
|
||
|
||
Double Excitation Contribution : 3.4240 %
|
||
|
||
||T1||/||T2|| : 5.3109
|
||
|
||
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 | | 0.671511 |
|
||
| 7 2 | 2 1 | 8 | | -0.671519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037394 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
Printed all double excitations greater than 0.037008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6522059641 17.7474270739
|
||
2 0.6856292979 18.6569222507
|
||
3 1.1630726480 31.6488166888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.134595813451924
|
||
@@ 8 2 -108.101172479683768
|
||
@@ 8 3 -107.623729129580369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1409 % / 0.3940 %
|
||
|
||
||T1||/||T2|| : 13.6363
|
||
|
||
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 | | 0.673052 |
|
||
| 6 3 | 2 1 | 16 | | -0.202717 |
|
||
| 7 2 | 1 1 | 7 | | 0.673043 |
|
||
| 7 2 | 2 1 | 8 | | -0.202714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004191 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004701 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005874 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003917 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004668 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004151 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004667 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003917 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003759 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004191 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009383 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005874 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005354 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004702 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003759 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004180 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003236 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.002983 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008083 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003943 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.002998 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005461 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003661 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004768 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004793 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003016 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005909 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006383 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004175 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003037 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002949 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003009 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003454 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006963 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.002987 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004470 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003366 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003216 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005176 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005769 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002977 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003229 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003740 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003201 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004180 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003236 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.002983 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005910 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.002997 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005461 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003661 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008083 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003943 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004767 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004793 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003016 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003454 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.002970 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004470 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003229 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006383 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004176 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003009 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005176 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005770 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002977 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003366 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003216 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006963 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.002987 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003037 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002949 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003741 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003201 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004033 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004067 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004195 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004635 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003078 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012794 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004711 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.003563 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003131 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004715 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004591 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006313 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008462 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010110 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003640 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004106 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003457 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005126 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003737 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003625 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005006 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003749 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004119 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007154 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004908 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004146 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004001 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005687 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003050 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004901 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003323 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004033 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004068 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004195 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004635 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003078 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009383 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010110 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003640 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005354 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004106 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003457 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004715 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004591 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006313 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008462 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003738 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012794 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004711 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.003563 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007153 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003625 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005006 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003749 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004119 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004908 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004147 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004001 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005687 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003050 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004901 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003323 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005126 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004151 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1738 % / 0.5260 %
|
||
|
||
||T1||/||T2|| : 11.9123
|
||
|
||
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 | | 0.680824 |
|
||
| 7 2 | 1 1 | 7 | | -0.680786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004278 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004276 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.003840 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.006209 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006314 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.003377 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004246 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.004297 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003710 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004916 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.003725 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.003711 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004841 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004915 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004297 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003815 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004278 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004276 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.003840 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009613 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.003628 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.006314 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.005899 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.003377 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004245 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003815 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004305 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.005724 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003776 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016357 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006240 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006139 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005723 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003776 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.004105 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004357 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009996 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010771 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004105 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006293 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.006655 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004181 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003357 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003421 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003537 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.006144 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003377 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.005208 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005900 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004342 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.006144 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003538 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003941 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004305 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016359 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.006238 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006142 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005723 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003776 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005723 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.003776 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010771 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.006293 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004356 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003422 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.004342 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.006144 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003537 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006655 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004174 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005208 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005901 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003538 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003378 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.006144 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003358 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003941 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004261 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004278 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004276 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.004861 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.013500 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004871 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.003759 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.003537 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005069 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.005081 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.006620 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.008996 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.010818 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.004976 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.004401 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006410 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003840 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.003708 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.005173 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003944 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.004390 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.007692 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005062 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004245 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004282 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005970 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005251 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003476 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003390 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004261 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004278 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004276 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004861 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009611 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010821 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003629 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004975 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005898 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004400 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005071 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.005087 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006620 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008997 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003840 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013501 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004871 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.003758 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007695 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003708 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005173 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003943 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004389 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005062 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004246 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004283 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005970 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005252 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003475 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.003726 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006410 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004840 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003538 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.003390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2816 % / 0.8151 %
|
||
|
||
||T1||/||T2|| : 9.4965
|
||
|
||
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 | | 0.664400 |
|
||
| 7 2 | 2 1 | 8 | | 0.664418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.004303 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.008514 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.011101 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004236 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007259 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008351 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.016130 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008352 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005852 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007258 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.004303 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006063 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.011102 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.008513 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004237 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007030 |
|
||
| 6 3 1 1 | 6 2 2 1 | 14 2 | (-) 1365 | 0.004223 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006557 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008920 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010525 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006224 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005810 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.008770 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005810 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004629 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007104 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007093 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.009191 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005105 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007317 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.005358 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004847 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004517 |
|
||
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.004950 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006225 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008919 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010526 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004628 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007030 |
|
||
| 5 2 3 1 | 8 2 1 1 | 27 2 | (-) 2898 | 0.004223 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.008770 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006557 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005105 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006301 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007106 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007092 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007316 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.005358 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004517 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004847 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.009190 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005105 |
|
||
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.004950 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004190 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016705 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004967 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.013921 |
|
||
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004647 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.009335 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.016147 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009447 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.013830 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.018072 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005450 |
|
||
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004595 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.011001 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005548 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006724 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.016776 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008501 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004540 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005606 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.007773 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006468 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.007574 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.009161 |
|
||
| 6 1 3 1 | 6 3 1 2 | 20 16 | (-) 4746 | 0.004668 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | -0.004436 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.008911 |
|
||
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004787 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005606 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004190 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006064 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.018072 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005450 |
|
||
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004594 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.009337 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.016149 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009448 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.013831 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016705 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004966 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016778 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005548 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006724 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008500 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004540 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.007772 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006467 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.007574 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.009160 |
|
||
| 8 3 1 3 | 2 1 1 1 | 2 34 | (-) 5178 | 0.004668 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | -0.004436 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.008910 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004787 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.016129 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.011000 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005852 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.013920 |
|
||
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.004189
|
||
|
||
|
||
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 : -108.7868017775805782
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7917250469268993
|
||
Iter. 2: Coupled cluster CCSD energy : -108.7964824917279998
|
||
Iter. 3: Coupled cluster CCSD energy : -108.7964355206513432
|
||
Iter. 4: Coupled cluster CCSD energy : -108.7964893501195860
|
||
Iter. 5: Coupled cluster CCSD energy : -108.7964949423092236
|
||
Iter. 6: Coupled cluster CCSD energy : -108.7964960221171111
|
||
Iter. 7: Coupled cluster CCSD energy : -108.7964963196402124
|
||
Iter. 8: Coupled cluster CCSD energy : -108.7964963171495896
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.796496317150
|
||
Final 2-norm of the CC vector function: 1.49635621D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4699746203
|
||
|
||
Total RSTAR energy: -108.7868017776
|
||
|
||
Total CCSD energy: -108.7964963171
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.7272208558 19.7886861114
|
||
2 0.7653484242 20.8261900259
|
||
3 0.8211449491 22.3444907021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.069275461398135
|
||
@@ 1 2 -108.031147892931543
|
||
@@ 1 3 -107.975351368047697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0012 %
|
||
|
||
Double Excitation Contribution : 4.9988 %
|
||
|
||
||T1||/||T2|| : 4.3594
|
||
|
||
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 | | 0.929570 |
|
||
| 1 1 | 2 2 | 15 | | -0.202003 |
|
||
| 5 5 | 1 1 | 41 | | -0.201636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053150 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.069802 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.052800 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.069802 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.052800 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.046618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6287 %
|
||
|
||
Double Excitation Contribution : 4.3713 %
|
||
|
||
||T1||/||T2|| : 4.6772
|
||
|
||
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 | | 0.265196 |
|
||
| 1 1 | 2 2 | 15 | | 0.403563 |
|
||
| 2 2 | 1 1 | 27 | | -0.207461 |
|
||
| 3 3 | 1 1 | 34 | | -0.207461 |
|
||
| 5 5 | 1 1 | 41 | | 0.796117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.065213 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.057943 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.048618 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.043368 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.043368 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.047684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195580
|
||
|
||
Printed all double excitations greater than 0.041815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3856 %
|
||
|
||
Double Excitation Contribution : 5.6144 %
|
||
|
||
||T1||/||T2|| : 4.1002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.829650 |
|
||
| 5 5 | 1 1 | 41 | | -0.478934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.058154 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.056116 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.056116 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.070876 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.050062 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.070876 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.050062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.194305
|
||
|
||
Printed all double excitations greater than 0.047389
|
||
|
||
--------------------------
|
||
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 0.6546626118 17.8142758585
|
||
2 0.7204360284 19.6040615684
|
||
3 0.8158839850 22.2013325859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.141833705317751
|
||
@@ 1 2 -108.076060288715752
|
||
@@ 1 3 -107.980612332175554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.6764 %
|
||
|
||
||T1||/||T2|| : 10.2879
|
||
|
||
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 | | 0.852883 |
|
||
| 5 5 | 1 1 | 41 | | 0.439650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.024912 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.019648 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.024912 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.019648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 1.0556 %
|
||
|
||
||T1||/||T2|| : 8.6749
|
||
|
||
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 | | -0.452854 |
|
||
| 1 1 | 2 2 | 15 | | 0.573877 |
|
||
| 5 5 | 1 1 | 41 | | 0.665516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.023095 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.027940 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.023335 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.023335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4280 % / 1.4892 %
|
||
|
||
||T1||/||T2|| : 7.1527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.787604 |
|
||
| 5 5 | 1 1 | 41 | | -0.569313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.036995 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032693 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032693 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.033961 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.033961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027692
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6081471333 16.5485253012
|
||
2 0.7379109238 20.0795776589
|
||
3 0.8626964283 23.4751639660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.188349183819568
|
||
@@ 2 2 -108.058585393399269
|
||
@@ 2 3 -107.933799888886512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3515 %
|
||
|
||
Double Excitation Contribution : 5.6485 %
|
||
|
||
||T1||/||T2|| : 4.0870
|
||
|
||
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 | | 0.953186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.115801 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061735 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.075069 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052184 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.051754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194269
|
||
|
||
Printed all double excitations greater than 0.047533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1686 %
|
||
|
||
Double Excitation Contribution : 4.8314 %
|
||
|
||
||T1||/||T2|| : 4.4382
|
||
|
||
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 | | 0.969897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080115 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.065220 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050071 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067036 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195109
|
||
|
||
Printed all double excitations greater than 0.043961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0272 %
|
||
|
||
Double Excitation Contribution : 3.9728 %
|
||
|
||
||T1||/||T2|| : 4.9164
|
||
|
||
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 | | 0.974679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.040883 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069326 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050068 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.042336 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046224 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.043890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195987
|
||
|
||
Printed all double excitations greater than 0.039864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5138341422 13.9821382638
|
||
2 0.7195767141 19.5806784359
|
||
3 0.8480641742 23.0770000789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.282662174941763
|
||
@@ 2 2 -108.076919603050328
|
||
@@ 2 3 -107.948432142948320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.9032 %
|
||
|
||
||T1||/||T2|| : 9.5341
|
||
|
||
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 | | 0.958181 |
|
||
| 6 5 | 2 1 | 32 | | -0.252181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022255 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036856 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026013 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2733 % / 1.0638 %
|
||
|
||
||T1||/||T2|| : 8.5901
|
||
|
||
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 | | 0.974973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.023716 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.024236 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.033739 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.024461 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033147 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 0.9573 %
|
||
|
||
||T1||/||T2|| : 8.9396
|
||
|
||
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 | | 0.972621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.024905 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025400 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6081471333 16.5485253012
|
||
2 0.7379109238 20.0795776589
|
||
3 0.8626964283 23.4751639660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.188349183819568
|
||
@@ 3 2 -108.058585393399241
|
||
@@ 3 3 -107.933799888886512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3515 %
|
||
|
||
Double Excitation Contribution : 5.6485 %
|
||
|
||
||T1||/||T2|| : 4.0870
|
||
|
||
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 | | 0.953186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.075069 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052184 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.115801 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061735 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.051754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194269
|
||
|
||
Printed all double excitations greater than 0.047533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1686 %
|
||
|
||
Double Excitation Contribution : 4.8314 %
|
||
|
||
||T1||/||T2|| : 4.4382
|
||
|
||
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 | | 0.969897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080115 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.067036 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.050186 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.065220 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195109
|
||
|
||
Printed all double excitations greater than 0.043961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0272 %
|
||
|
||
Double Excitation Contribution : 3.9728 %
|
||
|
||
||T1||/||T2|| : 4.9164
|
||
|
||
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 | | 0.974679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069326 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.042336 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.040883 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050068 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046224 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.043890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195987
|
||
|
||
Printed all double excitations greater than 0.039864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5138341422 13.9821382638
|
||
2 0.7195767141 19.5806784359
|
||
3 0.8480641742 23.0770000789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.282662174941763
|
||
@@ 3 2 -108.076919603050314
|
||
@@ 3 3 -107.948432142948334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.9032 %
|
||
|
||
||T1||/||T2|| : 9.5341
|
||
|
||
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 | | 0.958181 |
|
||
| 7 5 | 2 1 | 32 | | -0.252181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036856 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026013 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022255 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2733 % / 1.0638 %
|
||
|
||
||T1||/||T2|| : 8.5901
|
||
|
||
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 | | 0.974973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.023716 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.024236 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033147 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.024721 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033739 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 0.9573 %
|
||
|
||
||T1||/||T2|| : 8.9396
|
||
|
||
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 | | 0.972621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.024905 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025400 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8925334930 24.2870717994
|
||
2 0.8956995597 24.3732248547
|
||
3 1.1192672786 30.4568119514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.903962824109556
|
||
@@ 4 2 -107.900796757486205
|
||
@@ 4 3 -107.677229038558181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2151 %
|
||
|
||
Double Excitation Contribution : 3.7849 %
|
||
|
||
||T1||/||T2|| : 5.0419
|
||
|
||
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 | | 0.692455 |
|
||
| 3 2 | 1 1 | 7 | | 0.692455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044453 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041784 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041784 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196179
|
||
|
||
Printed all double excitations greater than 0.038910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2209 %
|
||
|
||
Double Excitation Contribution : 3.7791 %
|
||
|
||
||T1||/||T2|| : 5.0459
|
||
|
||
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 | | -0.692490 |
|
||
| 3 2 | 1 1 | 7 | | 0.692490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011290 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011290 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.016891 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014575 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012407 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | 0.010642 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016891 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.010642 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012407 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.020913 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016387 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032678 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019121 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016891 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012407 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.010642 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.014575 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016891 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012407 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | 0.010642 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.014734 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.014734 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.014734 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.014734 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.028908 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010628 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.020913 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032678 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016387 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019121 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.028908 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010628 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010387 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010599 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.008922 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010387 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038286 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.011142 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010387 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010599 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010343 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.009467 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038286 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.032003 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.024828 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010599 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | -0.008352 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.014657 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.012334 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.032497 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.016399 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013181 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.009920 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.032003 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.024828 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010599 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | 0.008352 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010343 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.009467 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.008922 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.014657 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.032497 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.016399 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013181 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.009920 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.011142 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010387 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038286 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.012334 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038286 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.009920 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.009920 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.009505 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.010420 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.009988 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009142 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.031623 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.019842 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.009505 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.010420 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008368 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010516 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.007959 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008368 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.009988 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009142 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.031623 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.019842 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010516 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.007959 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.008368 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008368 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013951 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013951 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.015308 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.013737 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.009688 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.008422 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.008333 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.017716 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.013737 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.009688 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.017716 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.013737 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.008422 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.008333 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.015308 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.013737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.196185
|
||
|
||
Printed all double excitations greater than 0.007776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6419 %
|
||
|
||
Double Excitation Contribution : 91.3581 %
|
||
|
||
||T1||/||T2|| : 0.3076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.287404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.569051 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.670147 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.196794 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.196794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.058794
|
||
|
||
Printed all double excitations greater than 0.191163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8785227001 23.9058187307
|
||
2 0.8971157930 24.4117625231
|
||
3 1.1035048566 30.0278946312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.917973617008826
|
||
@@ 4 2 -107.899380524188672
|
||
@@ 4 3 -107.692991460525732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2038 % / 0.8521 %
|
||
|
||
||T1||/||T2|| : 9.6800
|
||
|
||
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 | | 0.701556 |
|
||
| 3 2 | 1 1 | 7 | | 0.701556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005369 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005369 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006930 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005475 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004364 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004894 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008583 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005337 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006245 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005185 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009815 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007964 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014873 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008989 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004894 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008583 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006245 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005337 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005475 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004364 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006930 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007468 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008373 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007468 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010388 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.014654 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004966 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004709 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005185 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009815 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014873 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007964 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008989 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010388 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.014654 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004709 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004966 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004817 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004411 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005341 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006059 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017522 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004893 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005777 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005698 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005174 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016193 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008921 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016830 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010544 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012616 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005373 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004177 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005907 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007535 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007383 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006086 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011295 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016681 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005915 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008600 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006591 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.004972 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008921 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016830 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010544 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012616 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005373 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004177 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005698 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005174 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004817 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005907 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007535 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011295 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016681 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005915 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008600 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006591 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004972 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004893 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005777 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004411 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005341 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006059 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016193 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006086 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017522 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007383 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005333 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005319 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004964 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004462 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.015348 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009611 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005333 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005319 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004238 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004586 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004964 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004462 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015348 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009611 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004586 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004238 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006737 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006737 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006097 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006405 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004610 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005435 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005019 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004514 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.009548 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007008 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005435 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006097 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.009548 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007008 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005019 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004514 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006405 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.004110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2124 % / 0.9491 %
|
||
|
||
||T1||/||T2|| : 9.2247
|
||
|
||
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 | | -0.701870 |
|
||
| 3 2 | 1 1 | 7 | | 0.701870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008174 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004541 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005669 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005669 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007192 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005723 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004590 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007192 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005890 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010741 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008297 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015994 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009596 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007192 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005723 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004590 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007192 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004533 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.007599 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.004405 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004533 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.004405 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004533 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005514 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004533 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011506 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015361 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005262 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.004694 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005890 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010741 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015994 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008297 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009596 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011506 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.015361 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004694 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005262 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005283 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005400 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005228 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004511 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005283 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006169 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020497 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004820 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005706 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005283 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005400 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005784 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005288 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017771 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008640 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016993 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010218 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012479 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005400 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005818 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007459 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008468 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005866 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011029 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016677 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005787 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008575 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006685 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005045 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008640 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.016993 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010218 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012479 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005400 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005784 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005288 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005228 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005818 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007459 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011029 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.016677 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005787 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008575 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006685 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005045 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004820 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005706 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004511 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005283 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006169 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017771 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005866 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020497 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008468 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005045 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005045 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005341 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005461 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004741 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.015301 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.009840 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.005341 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.005461 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004689 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004741 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015301 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009840 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004689 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006940 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006940 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007109 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.004492 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006045 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004857 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005029 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004671 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010697 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009068 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004738 |
|
||
| 6 5 3 1 | 5 6 1 2 | 19 20 | (-) 4780 | -0.004356 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.004492 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.005029 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007109 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.010697 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009068 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.004671 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006045 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004857 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004738 |
|
||
| 6 7 3 3 | 3 2 1 1 | 17 38 | (-) 5228 | 0.004356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.004311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9048 % / 99.0900 %
|
||
|
||
||T1||/||T2|| : 0.0072
|
||
|
||
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 | | -0.004844 |
|
||
| 2 3 | 2 1 | 15 | | -0.001631 |
|
||
| 3 2 | 1 1 | 7 | | 0.004844 |
|
||
| 3 2 | 2 1 | 8 | | 0.001631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.596104 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.693904 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.207514 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.207514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.001446
|
||
|
||
|
||
Printed all double excitations greater than 0.199995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6887944312 18.7430499089
|
||
2 0.7084695325 19.2784366504
|
||
3 0.7376975128 20.0737704507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.107701885954143
|
||
@@ 5 2 -108.088026784631580
|
||
@@ 5 3 -108.058798804379279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5493 %
|
||
|
||
Double Excitation Contribution : 3.4507 %
|
||
|
||
||T1||/||T2|| : 5.2895
|
||
|
||
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 | | -0.674931 |
|
||
| 7 3 | 1 1 | 37 | | 0.674931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.059519 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.059519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.196519
|
||
|
||
Printed all double excitations greater than 0.037152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3564 %
|
||
|
||
Double Excitation Contribution : 4.6436 %
|
||
|
||
||T1||/||T2|| : 4.5315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.734447 |
|
||
| 5 1 | 1 2 | 15 | | 0.473964 |
|
||
| 6 2 | 1 1 | 29 | | 0.289969 |
|
||
| 7 3 | 1 1 | 37 | | 0.289969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.047545 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.048007 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.077400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195301
|
||
|
||
Printed all double excitations greater than 0.043098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4720 %
|
||
|
||
Double Excitation Contribution : 5.5280 %
|
||
|
||
||T1||/||T2|| : 4.1340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.485909 |
|
||
| 1 5 | 2 1 | 46 | | 0.325253 |
|
||
| 5 1 | 1 2 | 15 | | 0.768649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058268 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.066799 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054977 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.048150 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.048150 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054977 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.054625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.194393
|
||
|
||
Printed all double excitations greater than 0.047023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6056782482 16.4813435188
|
||
2 0.6474243467 17.6173126449
|
||
3 0.6686169187 18.1939918646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.190818068972462
|
||
@@ 5 2 -108.149071970451317
|
||
@@ 5 3 -108.127879398429172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1509 % / 0.4563 %
|
||
|
||
||T1||/||T2|| : 12.7949
|
||
|
||
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 | | 0.638615 |
|
||
| 6 2 | 2 1 | 30 | | -0.230866 |
|
||
| 7 3 | 1 1 | 37 | | 0.638615 |
|
||
| 7 3 | 2 1 | 38 | | -0.230866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005735 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.005735 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004364 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009235 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004052 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003631 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005025 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007398 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003135 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003928 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003942 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.005977 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.009936 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004748 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007593 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003425 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005214 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003911 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012149 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003365 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003135 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003928 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003942 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.005977 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004748 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007593 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003425 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005214 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.003911 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.009936 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007054 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009235 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007965 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004052 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.003903 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004397 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003290 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003432 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012149 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004364 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003365 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007398 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003631 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005025 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.005739 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004891 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.005739 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004891 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003404 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003404 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003844 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003395 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003241 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004114 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008363 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008363 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004775 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004087 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009048 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004336 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009048 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004336 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004114 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005116 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006089 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003798 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003472 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003390 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009089 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005593 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003766 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003151 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003723 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005073 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006754 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003384 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004061 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009089 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004061 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006674 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003390 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004001 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005499 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003128 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003844 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003395 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003241 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009048 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004336 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004114 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008363 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004775 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004087 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004114 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009048 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004336 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005116 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006089 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003798 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008363 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009089 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004061 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003390 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003472 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006674 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003390 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005593 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003766 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003723 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005073 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006754 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003384 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009089 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004061 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003151 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004001 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005499 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003128 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003928 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003928 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.007054 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007965 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.003903 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004397 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003290 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.003117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.5233 %
|
||
|
||
||T1||/||T2|| : 12.3642
|
||
|
||
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 | | -0.671802 |
|
||
| 6 2 | 2 1 | 30 | | 0.205573 |
|
||
| 7 3 | 1 1 | 37 | | 0.671802 |
|
||
| 7 3 | 2 1 | 38 | | -0.205573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004607 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008959 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010506 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004300 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007777 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006097 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.005906 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005490 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.003955 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005135 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003951 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004015 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003491 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004022 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004244 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004243 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004197 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004199 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006731 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005775 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009279 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003562 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005729 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003495 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004198 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013044 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003530 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003491 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004022 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004244 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004243 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004197 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005775 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009279 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003562 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005729 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003495 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004198 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004199 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006731 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004015 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007541 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008959 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010506 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004475 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.005906 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003785 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005490 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.003955 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004300 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013044 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004607 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003530 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005135 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007777 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006097 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003951 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003877 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003877 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004165 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003637 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003367 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004091 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008559 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004668 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003954 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009516 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004705 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005630 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004281 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005340 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006292 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004109 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003649 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003615 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003516 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003533 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005191 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009055 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005690 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006888 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005202 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003362 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005217 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007284 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003777 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004270 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003509 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005205 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004165 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003637 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003367 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005630 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004281 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003649 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008558 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004668 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003615 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003954 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004091 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009516 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004705 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005340 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006292 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004109 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003509 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003516 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005191 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003533 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005690 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006888 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003362 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005217 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007284 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003777 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009055 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004270 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005202 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005205 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004082 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005519 |
|
||
| 6 4 3 1 | 1 3 1 2 | 15 6 | (-) 6258 | 0.003229 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005998 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004680 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003305 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006188 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004082 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005519 |
|
||
| 4 3 5 2 | 2 7 1 1 | 24 13 | (-) 6442 | -0.003229 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005998 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007541 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004475 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003785 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004680 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003305 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1612 % / 0.6876 %
|
||
|
||
||T1||/||T2|| : 10.8075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.651129 |
|
||
| 1 5 | 2 1 | 46 | | 0.243338 |
|
||
| 5 1 | 1 2 | 15 | | 0.648338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003969 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.005716 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009197 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004174 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004848 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005820 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.003741 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.012142 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.007068 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009281 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.012518 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004687 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005725 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.012518 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004687 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.011257 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009509 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005320 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.015495 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004895 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.009667 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006679 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006877 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017678 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.007651 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.010695 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005157 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003842 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006679 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006877 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017678 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005157 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004895 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.007651 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.010695 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003842 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.009667 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.015495 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.011088 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.011088 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.008858 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007595 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004123 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.004962 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006286 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006613 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004766 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004998 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.006145 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006606 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.005621 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004587 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.003853 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003990 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.015065 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005863 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009196 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.004897 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003990 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.014028 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.003895 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004900 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015343 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007361 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.010634 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005149 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.008317 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004014 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.004766 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007375 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.006561 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005014 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004318 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005149 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.003853 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.015065 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005863 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.004897 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003990 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004587 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003990 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009196 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.014028 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.003895 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004900 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015343 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007361 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.010634 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.008317 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004014 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.004766 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005149 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007375 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.006561 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005014 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004318 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005149 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004318 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.003685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5484818495 14.9249503400
|
||
2 0.7572790930 20.6066123540
|
||
3 0.9163337156 24.9347088004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.248014467611682
|
||
@@ 6 2 -108.039217224143158
|
||
@@ 6 3 -107.880162601525939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1251 %
|
||
|
||
Double Excitation Contribution : 4.8749 %
|
||
|
||
||T1||/||T2|| : 4.4174
|
||
|
||
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 | | 0.950171 |
|
||
| 6 1 | 2 2 | 10 | | -0.196868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102609 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.047446 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066105 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057066 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195064
|
||
|
||
Printed all double excitations greater than 0.044158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0368 %
|
||
|
||
Double Excitation Contribution : 4.9632 %
|
||
|
||
||T1||/||T2|| : 4.3759
|
||
|
||
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 | | 0.968478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050714 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069237 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067674 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.051126 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.061662 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.048666 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.060130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4374 %
|
||
|
||
Double Excitation Contribution : 4.5626 %
|
||
|
||
||T1||/||T2|| : 4.5735
|
||
|
||
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 | | 0.968556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049031 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057417 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048723 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.074916 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046941 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.059830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195384
|
||
|
||
Printed all double excitations greater than 0.042720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4942510407 13.4492549646
|
||
2 0.7481871509 20.3592080229
|
||
3 0.9068576606 24.6768522264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.302245276450194
|
||
@@ 6 2 -108.048309166291972
|
||
@@ 6 3 -107.889638656548939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2074 % / 0.8472 %
|
||
|
||
||T1||/||T2|| : 9.6860
|
||
|
||
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 | | 0.958315 |
|
||
| 6 1 | 2 2 | 10 | | -0.254113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025243 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035519 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021195 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.024185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 1.1569 %
|
||
|
||
||T1||/||T2|| : 8.5359
|
||
|
||
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 | | 0.980806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025358 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034614 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035036 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025595 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.035648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 1.0844 %
|
||
|
||
||T1||/||T2|| : 8.4944
|
||
|
||
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 | | 0.974719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029669 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024658 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.027371 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028187 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5484818495 14.9249503400
|
||
2 0.7572790930 20.6066123540
|
||
3 0.9163337156 24.9347088004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.248014467611682
|
||
@@ 7 2 -108.039217224143130
|
||
@@ 7 3 -107.880162601525953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1251 %
|
||
|
||
Double Excitation Contribution : 4.8749 %
|
||
|
||
||T1||/||T2|| : 4.4174
|
||
|
||
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 | | 0.950171 |
|
||
| 7 1 | 2 2 | 10 | | -0.196868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066105 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057066 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102609 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.047446 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195064
|
||
|
||
Printed all double excitations greater than 0.044158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0368 %
|
||
|
||
Double Excitation Contribution : 4.9632 %
|
||
|
||
||T1||/||T2|| : 4.3759
|
||
|
||
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 | | 0.968478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.051126 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067674 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.061662 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069237 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050714 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.048666 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.060130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4374 %
|
||
|
||
Double Excitation Contribution : 4.5626 %
|
||
|
||
||T1||/||T2|| : 4.5735
|
||
|
||
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 | | 0.968556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049031 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046941 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.059830 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048723 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057417 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.074916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195384
|
||
|
||
Printed all double excitations greater than 0.042720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4942510407 13.4492549646
|
||
2 0.7481871509 20.3592080229
|
||
3 0.9068576606 24.6768522264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.302245276450179
|
||
@@ 7 2 -108.048309166291958
|
||
@@ 7 3 -107.889638656548954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2074 % / 0.8472 %
|
||
|
||
||T1||/||T2|| : 9.6860
|
||
|
||
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 | | 0.958315 |
|
||
| 7 1 | 2 2 | 10 | | -0.254113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035519 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021195 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025243 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.024185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 1.1569 %
|
||
|
||
||T1||/||T2|| : 8.5359
|
||
|
||
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 | | 0.980806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025595 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035036 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034614 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025358 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.035648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 1.0844 %
|
||
|
||
||T1||/||T2|| : 8.4944
|
||
|
||
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 | | 0.974719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028187 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031217 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024658 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029669 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.027371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6812179643 18.5368837570
|
||
2 0.6887944312 18.7430499079
|
||
3 1.1740680737 31.9480174435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.115278352859690
|
||
@@ 8 2 -108.107701885992967
|
||
@@ 8 3 -107.622428243399597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5246 %
|
||
|
||
Double Excitation Contribution : 2.4754 %
|
||
|
||
||T1||/||T2|| : 6.2768
|
||
|
||
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 | | -0.674051 |
|
||
| 7 2 | 1 1 | 7 | | 0.674051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010760 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006532 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012075 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009376 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009190 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015770 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009190 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012350 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007694 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008191 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010729 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010729 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007694 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008191 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007484 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010760 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006532 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012075 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015770 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009190 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009376 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009190 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012350 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007484 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008304 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006341 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007383 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006721 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018835 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009368 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007482 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007005 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017418 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.009530 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007093 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009788 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018835 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009368 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007482 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010288 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012770 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008130 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017418 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007093 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018862 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008819 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010187 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010187 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007176 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018862 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.008819 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007176 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011317 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008304 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006341 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007383 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006721 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007482 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017418 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017418 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.009530 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007093 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009788 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018835 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009368 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018835 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009368 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010288 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012770 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007482 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008130 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007005 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007093 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010187 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007176 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010187 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018862 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.008819 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018862 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008819 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007176 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011317 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010760 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006532 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026170 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015723 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009190 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006883 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007124 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.009351 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.019511 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018180 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009328 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.006999 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009190 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011096 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012075 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011754 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.008817 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.016599 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012374 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012350 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013431 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006352 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010503 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007685 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010760 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006532 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018180 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009328 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.006999 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009190 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.009351 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.019511 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012075 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026170 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015723 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009190 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006883 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.016599 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011754 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.008817 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012374 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012350 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013431 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006352 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010503 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007685 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011096 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.197509
|
||
|
||
Printed all double excitations greater than 0.006293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5493 %
|
||
|
||
Double Excitation Contribution : 3.4507 %
|
||
|
||
||T1||/||T2|| : 5.2895
|
||
|
||
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 | | 0.674931 |
|
||
| 7 2 | 1 1 | 7 | | 0.674931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.059519 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.059519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.196519
|
||
|
||
Printed all double excitations greater than 0.037152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1973 %
|
||
|
||
Double Excitation Contribution : 5.8027 %
|
||
|
||
||T1||/||T2|| : 4.0290
|
||
|
||
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 | | 0.662437 |
|
||
| 7 2 | 2 1 | 8 | | -0.662446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.053524 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.050453 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.053523 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.050453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
Printed all double excitations greater than 0.048178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6474246610 17.6173211981
|
||
2 0.6771503839 18.4261992642
|
||
3 1.1173958626 30.4058881316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.149071656127759
|
||
@@ 8 2 -108.119345933248837
|
||
@@ 8 3 -107.679100454557371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.5233 %
|
||
|
||
||T1||/||T2|| : 12.3643
|
||
|
||
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 | | 0.671801 |
|
||
| 6 3 | 2 1 | 16 | | -0.205577 |
|
||
| 7 2 | 1 1 | 7 | | 0.671800 |
|
||
| 7 2 | 2 1 | 8 | | -0.205577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004023 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004530 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005951 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004078 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003501 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004942 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003501 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003786 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004942 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004078 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003877 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004023 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007541 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005951 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004474 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004530 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003877 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004165 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003637 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003367 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009514 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004705 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004088 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.003649 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004670 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003953 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005631 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004282 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005342 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006291 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004107 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008561 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003618 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005694 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006887 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005200 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003361 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003517 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009053 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004270 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005191 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003509 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003305 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005217 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007282 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003777 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003534 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005204 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004165 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003637 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003367 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008561 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004670 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003618 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003953 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005631 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004282 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009514 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004705 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005342 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006291 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004088 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004107 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.003649 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003517 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005191 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005694 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006887 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003361 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005217 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007282 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003777 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003509 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003305 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009053 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004270 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003534 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005200 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005204 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003489 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004081 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005518 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004244 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003229 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013175 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006007 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004248 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004190 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005778 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009280 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008828 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004523 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003444 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004681 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005315 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006001 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003562 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005729 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003495 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004197 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007775 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006097 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006186 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004195 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006732 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005136 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003951 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003489 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004081 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005518 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004244 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003229 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007541 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008828 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004523 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004474 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003444 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004681 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004248 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004190 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005778 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009280 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006001 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013175 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006007 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007775 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003562 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005729 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003495 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004197 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006097 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006186 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004195 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006732 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005136 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003951 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005315 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.8773 %
|
||
|
||
||T1||/||T2|| : 9.7864
|
||
|
||
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 | | 0.678438 |
|
||
| 7 2 | 1 1 | 7 | | -0.678438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030532 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8242 % / 76.0311 %
|
||
|
||
||T1||/||T2|| : 0.5488
|
||
|
||
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 | | 0.448963 |
|
||
| 8 1 | 1 2 | 4 | | -0.108769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.569046 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.569051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
|
||
Printed all single excitations greater than 0.096218
|
||
|
||
|
||
Printed all double excitations greater than 0.175334
|
||
|
||
|
||
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 : -108.7964963171495896
|
||
Iter. 1: Coupled cluster CC3 energy : -108.8068538670271579
|
||
Iter. 2: Coupled cluster CC3 energy : -108.8068864017692619
|
||
Iter. 3: Coupled cluster CC3 energy : -108.8070873515518002
|
||
Iter. 4: Coupled cluster CC3 energy : -108.8070883742158657
|
||
Iter. 5: Coupled cluster CC3 energy : -108.8070881517452761
|
||
Iter. 6: Coupled cluster CC3 energy : -108.8070883248673937
|
||
Iter. 7: Coupled cluster CC3 energy : -108.8070883868734882
|
||
Iter. 8: Coupled cluster CC3 energy : -108.8070883872957353
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.807088387296
|
||
Final 2-norm of the CC vector function: 5.12417304D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4699746203
|
||
|
||
Total RSTAR energy: -108.7964963171
|
||
|
||
Total CC3 energy: -108.8070883873
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.821145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7250074161 19.7284553551
|
||
2 0.7638182439 20.7845517019
|
||
3 0.8189443872 22.2846103670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.082080971178002
|
||
@@ 1 2 -108.043270143375040
|
||
@@ 1 3 -107.988144000083793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6422 %
|
||
|
||
Double Excitation Contribution : 6.3578 %
|
||
|
||
||T1||/||T2|| : 3.8378
|
||
|
||
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 | | 0.925152 |
|
||
| 1 1 | 2 2 | 15 | | -0.193878 |
|
||
| 5 5 | 1 1 | 41 | | -0.195588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063712 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081975 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057975 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081975 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057975 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8035 %
|
||
|
||
Double Excitation Contribution : 5.1965 %
|
||
|
||
||T1||/||T2|| : 4.2713
|
||
|
||
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 | | 0.247962 |
|
||
| 1 1 | 2 2 | 15 | | 0.408576 |
|
||
| 2 2 | 1 1 | 27 | | -0.207759 |
|
||
| 3 3 | 1 1 | 34 | | -0.207759 |
|
||
| 5 5 | 1 1 | 41 | | 0.793784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072280 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063825 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053786 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050994 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050994 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194734
|
||
|
||
Printed all double excitations greater than 0.045592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6809 %
|
||
|
||
Double Excitation Contribution : 7.3191 %
|
||
|
||
||T1||/||T2|| : 3.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.821998 |
|
||
| 5 5 | 1 1 | 41 | | -0.475678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.068926 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.068893 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.068893 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.083053 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.055014 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.083053 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.055014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192542
|
||
|
||
Printed all double excitations greater than 0.054108
|
||
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= 0.818944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.725005 19.728379
|
||
2 0.763818 20.784532
|
||
3 0.818942 22.284548
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.988146291737834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6422 %
|
||
|
||
Double Excitation Contribution : 6.3578 %
|
||
|
||
||T1||/||T2|| : 3.8378
|
||
|
||
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 | | 0.925152 |
|
||
| 1 1 | 2 2 | 15 | | -0.193877 |
|
||
| 5 5 | 1 1 | 41 | | -0.195592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063712 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081975 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057975 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081975 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057975 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8035 %
|
||
|
||
Double Excitation Contribution : 5.1965 %
|
||
|
||
||T1||/||T2|| : 4.2712
|
||
|
||
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 | | 0.247977 |
|
||
| 1 1 | 2 2 | 15 | | 0.408567 |
|
||
| 2 2 | 1 1 | 27 | | -0.207759 |
|
||
| 3 3 | 1 1 | 34 | | -0.207759 |
|
||
| 5 5 | 1 1 | 41 | | 0.793785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072280 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063825 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053786 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050994 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050994 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194734
|
||
|
||
Printed all double excitations greater than 0.045592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6809 %
|
||
|
||
Double Excitation Contribution : 7.3191 %
|
||
|
||
||T1||/||T2|| : 3.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.822004 |
|
||
| 5 5 | 1 1 | 41 | | -0.475667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.068926 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.068892 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.068892 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.083053 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.055014 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.083053 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.055014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192542
|
||
|
||
Printed all double excitations greater than 0.054108
|
||
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= 0.763818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.725022 19.728858
|
||
2 0.763830 20.784873
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.043258327344915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6684 %
|
||
|
||
Double Excitation Contribution : 6.3316 %
|
||
|
||
||T1||/||T2|| : 3.8463
|
||
|
||
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 | | 0.925293 |
|
||
| 1 1 | 2 2 | 15 | | -0.193852 |
|
||
| 5 5 | 1 1 | 41 | | -0.195622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063468 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081748 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057907 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081748 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057907 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193565
|
||
|
||
Printed all double excitations greater than 0.050325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8193 %
|
||
|
||
Double Excitation Contribution : 5.1807 %
|
||
|
||
||T1||/||T2|| : 4.2781
|
||
|
||
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 | | 0.248231 |
|
||
| 1 1 | 2 2 | 15 | | 0.408520 |
|
||
| 2 2 | 1 1 | 27 | | -0.207718 |
|
||
| 3 3 | 1 1 | 34 | | -0.207718 |
|
||
| 5 5 | 1 1 | 41 | | 0.793850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072117 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063702 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053668 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050851 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050851 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194750
|
||
|
||
Printed all double excitations greater than 0.045522
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.725022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.725033 19.729145
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.082055628451897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6864 %
|
||
|
||
Double Excitation Contribution : 6.3136 %
|
||
|
||
||T1||/||T2|| : 3.8521
|
||
|
||
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 | | 0.925388 |
|
||
| 1 1 | 2 2 | 15 | | -0.193865 |
|
||
| 5 5 | 1 1 | 41 | | -0.195633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063307 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081590 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057859 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081590 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057859 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193583
|
||
|
||
Printed all double excitations greater than 0.050254
|
||
|
||
--------------------------
|
||
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= 0.815884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6532742858 17.7764975841
|
||
2 0.7197794555 19.5861953111
|
||
3 0.8138795003 22.1467877845
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.153814101541457
|
||
@@ 1 2 -108.087308931757619
|
||
@@ 1 3 -107.993208886950569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3262 % / 0.8241 %
|
||
|
||
||T1||/||T2|| : 9.2699
|
||
|
||
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 | | 0.853504 |
|
||
| 5 5 | 1 1 | 41 | | 0.436429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028616 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3226 % / 1.3148 %
|
||
|
||
||T1||/||T2|| : 7.7506
|
||
|
||
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 | | -0.441085 |
|
||
| 1 1 | 2 2 | 15 | | 0.574244 |
|
||
| 5 5 | 1 1 | 41 | | 0.670735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026158 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032813 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027277 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198356
|
||
|
||
|
||
Printed all double excitations greater than 0.025592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5684 % / 1.9805 %
|
||
|
||
||T1||/||T2|| : 6.1832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.785713 |
|
||
| 5 5 | 1 1 | 41 | | -0.567805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.042846 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040126 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040126 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.040119 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.040119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.197435
|
||
|
||
|
||
Printed all double excitations greater than 0.031931
|
||
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= 0.813880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.653272 17.776440
|
||
2 0.719775 19.586082
|
||
3 0.813872 22.146587
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.993216261183591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3262 % / 0.8242 %
|
||
|
||
||T1||/||T2|| : 9.2698
|
||
|
||
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 | | 0.853514 |
|
||
| 5 5 | 1 1 | 41 | | 0.436412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028616 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3226 % / 1.3148 %
|
||
|
||
||T1||/||T2|| : 7.7506
|
||
|
||
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 | | -0.441069 |
|
||
| 1 1 | 2 2 | 15 | | 0.574236 |
|
||
| 5 5 | 1 1 | 41 | | 0.670752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026158 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032813 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027277 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198356
|
||
|
||
|
||
Printed all double excitations greater than 0.025592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5684 % / 1.9805 %
|
||
|
||
||T1||/||T2|| : 6.1832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.785724 |
|
||
| 5 5 | 1 1 | 41 | | -0.567793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.042846 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040126 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040126 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.040119 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.040119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.197435
|
||
|
||
|
||
Printed all double excitations greater than 0.031931
|
||
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= 0.719775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.653290 17.776921
|
||
2 0.719769 19.585915
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.087319244703380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3241 % / 0.8203 %
|
||
|
||
||T1||/||T2|| : 9.2940
|
||
|
||
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 | | 0.853587 |
|
||
| 5 5 | 1 1 | 41 | | 0.436362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028518 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3204 % / 1.3066 %
|
||
|
||
||T1||/||T2|| : 7.7756
|
||
|
||
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 | | -0.441255 |
|
||
| 1 1 | 2 2 | 15 | | 0.574175 |
|
||
| 5 5 | 1 1 | 41 | | 0.670763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026049 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032633 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027155 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025511
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.653290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.653305 17.777335
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.153783308863652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3227 % / 0.8176 %
|
||
|
||
||T1||/||T2|| : 9.3110
|
||
|
||
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 | | 0.853636 |
|
||
| 5 5 | 1 1 | 41 | | 0.436325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028448 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.862696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6070151708 16.5177230351
|
||
2 0.7365124039 20.0415219984
|
||
3 0.8581650391 23.3518585957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.200073216453717
|
||
@@ 2 2 -108.070575983378276
|
||
@@ 2 3 -107.948923348151894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9376 %
|
||
|
||
Double Excitation Contribution : 7.0624 %
|
||
|
||
||T1||/||T2|| : 3.6276
|
||
|
||
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 | | 0.945709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.135536 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068336 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089034 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.058009 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.059061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192808
|
||
|
||
Printed all double excitations greater than 0.053150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9533 %
|
||
|
||
Double Excitation Contribution : 6.0467 %
|
||
|
||
||T1||/||T2|| : 3.9418
|
||
|
||
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 | | 0.963856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.075268 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054663 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078050 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193859
|
||
|
||
Printed all double excitations greater than 0.049180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0648 %
|
||
|
||
Double Excitation Contribution : 4.9352 %
|
||
|
||
||T1||/||T2|| : 4.3889
|
||
|
||
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 | | 0.970161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.046496 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.078776 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058347 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.048997 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054229 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044431
|
||
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= 0.858165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607016 16.517747
|
||
2 0.736510 20.041461
|
||
3 0.858168 23.351931
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.948920681066610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9376 %
|
||
|
||
Double Excitation Contribution : 7.0624 %
|
||
|
||
||T1||/||T2|| : 3.6276
|
||
|
||
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 | | 0.945709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.135536 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068336 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089034 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.058009 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.059061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192808
|
||
|
||
Printed all double excitations greater than 0.053150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9534 %
|
||
|
||
Double Excitation Contribution : 6.0466 %
|
||
|
||
||T1||/||T2|| : 3.9418
|
||
|
||
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 | | 0.963856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.075268 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054663 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078050 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193859
|
||
|
||
Printed all double excitations greater than 0.049180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0647 %
|
||
|
||
Double Excitation Contribution : 4.9353 %
|
||
|
||
||T1||/||T2|| : 4.3889
|
||
|
||
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 | | 0.970161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.046496 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.078776 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058347 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.048997 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054230 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044431
|
||
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= 0.736510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607084 16.519595
|
||
2 0.736527 20.041914
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.070561574260950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9920 %
|
||
|
||
Double Excitation Contribution : 7.0080 %
|
||
|
||
||T1||/||T2|| : 3.6427
|
||
|
||
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 | | 0.946014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134798 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068170 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.088479 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057848 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.058710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192865
|
||
|
||
Printed all double excitations greater than 0.052945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0049 %
|
||
|
||
Double Excitation Contribution : 5.9951 %
|
||
|
||
||T1||/||T2|| : 3.9598
|
||
|
||
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 | | 0.964127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.092909 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.074876 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054532 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.077611 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193912
|
||
|
||
Printed all double excitations greater than 0.048970
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607153 16.521486
|
||
|
||
Converged root to diff. -0.000069 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.199934947536136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0436 %
|
||
|
||
Double Excitation Contribution : 6.9564 %
|
||
|
||
||T1||/||T2|| : 3.6572
|
||
|
||
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 | | 0.946304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134091 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068000 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.087966 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057691 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.058393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.192918
|
||
|
||
Printed all double excitations greater than 0.052750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.848064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5139005939 13.9839465064
|
||
2 0.7188685035 19.5614070447
|
||
3 0.8443070503 22.9747635363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.293187793394921
|
||
@@ 2 2 -108.088219883813849
|
||
@@ 2 3 -107.962781337016068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
|
||
|
||
||T1||/||T2|| : 8.6553
|
||
|
||
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 | | 0.956770 |
|
||
| 6 5 | 2 1 | 32 | | -0.253293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023603 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024059 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023449 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043274 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028882 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
|
||
|
||
||T1||/||T2|| : 7.6857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.972996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038752 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026604 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038312 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
|
||
|
||
||T1||/||T2|| : 7.9529
|
||
|
||
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 | | 0.971713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.028555 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029612 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024952
|
||
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= 0.844307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513897 13.983857
|
||
2 0.718861 19.561211
|
||
3 0.844304 22.974683
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.962784285854198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
|
||
|
||
||T1||/||T2|| : 8.6553
|
||
|
||
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 | | 0.956770 |
|
||
| 6 5 | 2 1 | 32 | | -0.253292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023603 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024059 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023449 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043274 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028882 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
|
||
|
||
||T1||/||T2|| : 7.6857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.972998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038752 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026604 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038312 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
|
||
|
||
||T1||/||T2|| : 7.9529
|
||
|
||
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 | | 0.971714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.028555 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029612 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024952
|
||
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= 0.718861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513947 13.985207
|
||
2 0.718861 19.561192
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.088227779832295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2197 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.6833
|
||
|
||
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 | | 0.956839 |
|
||
| 6 5 | 2 1 | 32 | | -0.253179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023484 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024005 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023318 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043050 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028811 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 1.3098 %
|
||
|
||
||T1||/||T2|| : 7.7168
|
||
|
||
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 | | 0.973083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027461 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.026959 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038564 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026547 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038116 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025703
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514029 13.987436
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.293059549152289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2180 % / 1.0784 %
|
||
|
||
||T1||/||T2|| : 8.7256
|
||
|
||
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 | | 0.956941 |
|
||
| 6 5 | 2 1 | 32 | | -0.253012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023315 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023932 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023131 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.042696 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028692 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.862696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6070151708 16.5177230351
|
||
2 0.7365124039 20.0415219984
|
||
3 0.8581650391 23.3518585957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.200073216453717
|
||
@@ 3 2 -108.070575983378248
|
||
@@ 3 3 -107.948923348151908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9376 %
|
||
|
||
Double Excitation Contribution : 7.0624 %
|
||
|
||
||T1||/||T2|| : 3.6276
|
||
|
||
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 | | 0.945709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089034 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.058009 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.135536 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068336 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.059061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192808
|
||
|
||
Printed all double excitations greater than 0.053150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9533 %
|
||
|
||
Double Excitation Contribution : 6.0467 %
|
||
|
||
||T1||/||T2|| : 3.9418
|
||
|
||
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 | | 0.963856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078050 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055154 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.075268 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193859
|
||
|
||
Printed all double excitations greater than 0.049180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0648 %
|
||
|
||
Double Excitation Contribution : 4.9352 %
|
||
|
||
||T1||/||T2|| : 4.3889
|
||
|
||
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 | | 0.970161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.078776 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.048997 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.046496 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058347 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054229 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044431
|
||
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= 0.858165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607016 16.517747
|
||
2 0.736510 20.041461
|
||
3 0.858168 23.351931
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.948920681066625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9376 %
|
||
|
||
Double Excitation Contribution : 7.0624 %
|
||
|
||
||T1||/||T2|| : 3.6276
|
||
|
||
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 | | 0.945709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089034 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.058009 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.135536 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068336 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.059061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192808
|
||
|
||
Printed all double excitations greater than 0.053150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9534 %
|
||
|
||
Double Excitation Contribution : 6.0466 %
|
||
|
||
||T1||/||T2|| : 3.9418
|
||
|
||
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 | | 0.963856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078050 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055154 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.075268 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193859
|
||
|
||
Printed all double excitations greater than 0.049180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0647 %
|
||
|
||
Double Excitation Contribution : 4.9353 %
|
||
|
||
||T1||/||T2|| : 4.3889
|
||
|
||
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 | | 0.970161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.078776 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.048997 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.046496 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058347 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054230 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044431
|
||
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= 0.736510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607084 16.519595
|
||
2 0.736527 20.041914
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.070561574260921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9920 %
|
||
|
||
Double Excitation Contribution : 7.0080 %
|
||
|
||
||T1||/||T2|| : 3.6427
|
||
|
||
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 | | 0.946014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.088479 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057848 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134798 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068170 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.058710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192865
|
||
|
||
Printed all double excitations greater than 0.052945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0049 %
|
||
|
||
Double Excitation Contribution : 5.9951 %
|
||
|
||
||T1||/||T2|| : 3.9598
|
||
|
||
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 | | 0.964127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.092909 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.077611 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055011 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.074876 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193912
|
||
|
||
Printed all double excitations greater than 0.048970
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607153 16.521486
|
||
|
||
Converged root to diff. -0.000069 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.199934947536136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0436 %
|
||
|
||
Double Excitation Contribution : 6.9564 %
|
||
|
||
||T1||/||T2|| : 3.6572
|
||
|
||
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 | | 0.946304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.087966 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057691 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134091 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068000 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.058393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.192918
|
||
|
||
Printed all double excitations greater than 0.052750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.848064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5139005939 13.9839465064
|
||
2 0.7188685035 19.5614070447
|
||
3 0.8443070503 22.9747635363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.293187793394921
|
||
@@ 3 2 -108.088219883813821
|
||
@@ 3 3 -107.962781337016082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
|
||
|
||
||T1||/||T2|| : 8.6553
|
||
|
||
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 | | 0.956770 |
|
||
| 7 5 | 2 1 | 32 | | -0.253293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043274 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028882 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023603 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024059 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
|
||
|
||
||T1||/||T2|| : 7.6857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.972996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038312 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027019 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038752 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
|
||
|
||
||T1||/||T2|| : 7.9529
|
||
|
||
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 | | 0.971713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.028555 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029612 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024952
|
||
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= 0.844307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513897 13.983857
|
||
2 0.718861 19.561211
|
||
3 0.844304 22.974683
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.962784285854198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
|
||
|
||
||T1||/||T2|| : 8.6553
|
||
|
||
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 | | 0.956770 |
|
||
| 7 5 | 2 1 | 32 | | -0.253292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043274 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028882 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023603 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024059 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
|
||
|
||
||T1||/||T2|| : 7.6857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.972998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038312 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027019 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038752 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
|
||
|
||
||T1||/||T2|| : 7.9529
|
||
|
||
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 | | 0.971714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.028555 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029612 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
|
||
Printed all double excitations greater than 0.024952
|
||
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= 0.718861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513947 13.985207
|
||
2 0.718861 19.561192
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.088227779832252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2197 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.6833
|
||
|
||
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 | | 0.956839 |
|
||
| 7 5 | 2 1 | 32 | | -0.253179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043050 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028811 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023484 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024005 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031431 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 1.3098 %
|
||
|
||
||T1||/||T2|| : 7.7168
|
||
|
||
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 | | 0.973083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027461 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.026959 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038116 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026958 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038564 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025703
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514029 13.987436
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.293059549152289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2180 % / 1.0784 %
|
||
|
||
||T1||/||T2|| : 8.7256
|
||
|
||
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 | | 0.956941 |
|
||
| 7 5 | 2 1 | 32 | | -0.253012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.042696 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028692 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023315 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023932 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031171 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.119267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8883086117 24.1721069308
|
||
2 0.8914989921 24.2589215958
|
||
3 1.0256737177 27.9100016051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.918779775567074
|
||
@@ 4 2 -107.915589395235003
|
||
@@ 4 3 -107.781414669643468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3332 %
|
||
|
||
Double Excitation Contribution : 4.6668 %
|
||
|
||
||T1||/||T2|| : 4.5197
|
||
|
||
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 | | 0.689297 |
|
||
| 3 2 | 1 1 | 7 | | 0.689297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049681 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047571 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047571 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2732 %
|
||
|
||
Double Excitation Contribution : 4.7268 %
|
||
|
||
||T1||/||T2|| : 4.4895
|
||
|
||
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 | | -0.689086 |
|
||
| 3 2 | 1 1 | 7 | | 0.689086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043899 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043899 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043899 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195216
|
||
|
||
Printed all double excitations greater than 0.043482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5243 %
|
||
|
||
Double Excitation Contribution : 97.4757 %
|
||
|
||
||T1||/||T2|| : 0.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.149570 |
|
||
| 8 5 | 1 1 | 21 | | 0.051041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.564025 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.716676 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.203972 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.203972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.031776
|
||
|
||
Printed all double excitations greater than 0.197460
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.025674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888431 24.175439
|
||
2 0.891622 24.262270
|
||
3 1.028051 27.974703
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888429 24.175387
|
||
2 0.891620 24.262217
|
||
3 1.027993 27.973111
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.779095436527797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3628 %
|
||
|
||
Double Excitation Contribution : 4.6372 %
|
||
|
||
||T1||/||T2|| : 4.5349
|
||
|
||
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 | | 0.689403 |
|
||
| 3 2 | 1 1 | 7 | | 0.689403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049507 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047399 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047399 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195308
|
||
|
||
Printed all double excitations greater than 0.043068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3055 %
|
||
|
||
Double Excitation Contribution : 4.6945 %
|
||
|
||
||T1||/||T2|| : 4.5057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.689202 |
|
||
| 3 2 | 1 1 | 7 | | 0.689202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043730 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043730 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043730 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195249
|
||
|
||
Printed all double excitations greater than 0.043333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5848 %
|
||
|
||
Double Excitation Contribution : 97.4152 %
|
||
|
||
||T1||/||T2|| : 0.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.151472 |
|
||
| 8 5 | 1 1 | 21 | | 0.051334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.564883 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.715141 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.204235 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.204235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.032154
|
||
|
||
Printed all double excitations greater than 0.197398
|
||
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= 0.891620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888600 24.180036
|
||
2 0.891790 24.266852
|
||
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= 0.891790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888600 24.180032
|
||
2 0.891790 24.266849
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.915298084856559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4019 %
|
||
|
||
Double Excitation Contribution : 4.5981 %
|
||
|
||
||T1||/||T2|| : 4.5550
|
||
|
||
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 | | 0.689544 |
|
||
| 3 2 | 1 1 | 7 | | 0.689544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049276 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047170 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047170 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195348
|
||
|
||
Printed all double excitations greater than 0.042886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3480 %
|
||
|
||
Double Excitation Contribution : 4.6520 %
|
||
|
||
||T1||/||T2|| : 4.5273
|
||
|
||
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 | | -0.689356 |
|
||
| 3 2 | 1 1 | 7 | | 0.689356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043505 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043505 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043505 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195293
|
||
|
||
Printed all double excitations greater than 0.043137
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888602 24.180100
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.918486048249761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4019 %
|
||
|
||
Double Excitation Contribution : 4.5981 %
|
||
|
||
||T1||/||T2|| : 4.5550
|
||
|
||
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 | | 0.689544 |
|
||
| 3 2 | 1 1 | 7 | | 0.689544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049276 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047170 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047170 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195348
|
||
|
||
Printed all double excitations greater than 0.042886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.103505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8748442825 23.8057238948
|
||
2 0.8930296392 24.3005726227
|
||
3 1.0049115568 27.3450344694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.932244104802464
|
||
@@ 4 2 -107.914058748111742
|
||
@@ 4 3 -107.802176830486061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2582 % / 1.0723 %
|
||
|
||
||T1||/||T2|| : 8.6118
|
||
|
||
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 | | 0.700627 |
|
||
| 3 2 | 1 1 | 7 | | 0.700627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005453 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005453 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007402 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006754 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005136 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005230 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009166 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005394 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006590 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005725 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010549 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008390 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017828 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010298 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005230 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009166 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006590 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005394 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006754 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005136 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007402 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008237 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009291 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008237 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012895 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017772 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005900 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005766 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005725 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010549 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017828 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008390 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010298 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012895 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017772 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005766 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005900 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004971 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005019 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005684 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006330 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020321 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005124 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005967 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005824 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005498 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018679 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010226 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019374 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012683 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014747 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005792 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006163 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007857 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007854 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006458 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013282 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.019005 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006646 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009329 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007008 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005260 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010226 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019374 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012683 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014747 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005792 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005824 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005498 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004971 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006163 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007857 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013282 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.019005 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006646 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009329 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007008 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005260 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005124 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005967 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005019 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005684 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006330 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018679 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006458 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020321 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007854 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006241 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005795 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005195 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004679 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018681 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011144 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006241 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005795 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004845 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005195 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004679 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018681 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011144 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004845 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006849 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006849 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006877 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006918 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004841 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006593 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006188 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005165 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010725 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007505 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006593 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006877 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010725 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007505 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006188 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005165 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006918 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.004614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.1995 %
|
||
|
||
||T1||/||T2|| : 8.1837
|
||
|
||
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 | | -0.700782 |
|
||
| 3 2 | 1 1 | 7 | | 0.700782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008533 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005181 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005766 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005766 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007637 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007101 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005379 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007637 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006483 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011521 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008755 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019366 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011028 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007637 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007101 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005379 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007637 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004895 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.009012 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005172 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004895 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005172 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004895 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005932 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004895 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014267 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018804 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006264 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005821 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006483 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011521 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019366 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008755 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011028 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014267 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018804 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005821 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006264 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005664 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005867 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005333 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005130 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005664 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006436 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023215 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005058 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005891 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005664 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005867 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005925 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005638 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020450 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010043 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019581 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012448 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014713 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005867 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006090 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007788 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009026 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006244 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013110 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.019072 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006545 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009303 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007116 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005345 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010043 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019581 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012448 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014713 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005867 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005925 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005638 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005333 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006090 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007788 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013110 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.019072 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006545 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009303 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007116 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005345 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005058 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005891 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005130 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005664 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006436 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020450 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006244 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023215 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009026 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005345 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005345 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006373 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006076 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005009 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019068 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011579 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006373 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006076 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004965 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005009 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019068 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011579 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004965 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007099 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007099 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008016 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005071 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006551 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006202 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005373 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011985 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009689 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005020 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005071 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006202 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.008016 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011985 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009689 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005373 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006551 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.004852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8506 % / 99.1291 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
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 | | -0.010045 |
|
||
| 3 2 | 1 1 | 7 | | 0.010045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.565864 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.720522 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.211797 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.211797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.002849
|
||
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.004912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.874953 23.808691
|
||
2 0.893157 24.304027
|
||
3 1.007479 27.414889
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.007479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.874954 23.808719
|
||
2 0.893158 24.304055
|
||
3 1.007414 27.413127
|
||
|
||
Converged root to diff. 0.000065 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.799674461476030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2562 % / 1.0646 %
|
||
|
||
||T1||/||T2|| : 8.6436
|
||
|
||
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 | | 0.700661 |
|
||
| 3 2 | 1 1 | 7 | | 0.700661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005454 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005454 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007393 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006708 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005110 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005223 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009153 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005394 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006580 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005708 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010528 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008380 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017700 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010256 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005223 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009153 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006580 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005394 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006708 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005110 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007393 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008215 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009263 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008215 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012800 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017677 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005883 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005728 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005708 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010528 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017700 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008380 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010256 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012800 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017677 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005728 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005883 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004967 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005000 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005676 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006326 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020223 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005123 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005968 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005822 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005495 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018590 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010170 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019278 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012605 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014672 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005780 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006161 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007855 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007852 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006455 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013204 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018921 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006618 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009306 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006998 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005250 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010170 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019278 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012605 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014672 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005780 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005822 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005495 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004967 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006161 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007855 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013204 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018921 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006618 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009306 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006998 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005250 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005123 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005968 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005000 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005676 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006326 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018590 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006455 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020223 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007852 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006220 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005786 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005189 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004673 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018559 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011102 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006220 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005786 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004840 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005189 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004673 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018559 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011102 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004840 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006849 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006849 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006855 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006900 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004836 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006560 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006161 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005147 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010697 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007498 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006560 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006855 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010697 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007498 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006161 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005147 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006900 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.198675
|
||
|
||
|
||
Printed all double excitations greater than 0.004597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2695 % / 1.1905 %
|
||
|
||
||T1||/||T2|| : 8.2155
|
||
|
||
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 | | -0.700822 |
|
||
| 3 2 | 1 1 | 7 | | 0.700822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008533 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005159 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005768 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007628 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007050 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005352 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007628 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006466 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011500 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008745 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019228 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010981 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007628 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007050 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005352 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007628 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004884 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.008962 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005142 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004884 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005142 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004884 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005922 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004884 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014169 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018692 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006243 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005779 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006466 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011500 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019228 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008745 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.010981 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014169 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018692 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005779 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006243 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005656 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005854 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005330 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005110 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005656 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006432 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023114 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005056 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005892 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005656 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005854 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005923 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005635 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020358 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009981 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019480 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012365 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014632 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005854 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006089 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007785 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009021 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006240 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013025 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018981 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006517 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009279 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007105 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005336 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009981 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019480 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012365 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014632 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005854 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005923 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005635 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005330 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006089 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007785 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013025 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018981 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006517 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009279 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007105 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005336 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005056 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005892 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005110 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005656 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006432 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020358 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006240 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023114 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009021 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005336 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005336 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006352 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006062 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005000 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018921 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011522 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006352 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006062 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004959 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005000 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018921 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011522 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004959 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007098 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007098 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007994 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005060 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006536 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006171 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005354 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011956 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009678 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005015 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005060 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006171 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007994 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011956 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009678 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005354 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006536 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.004833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8523 % / 99.1287 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
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 | | -0.009721 |
|
||
| 3 2 | 1 1 | 7 | | 0.009721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.566991 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.719137 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.212079 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.212079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.002758
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
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= 0.893158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875076 23.812035
|
||
2 0.893298 24.307888
|
||
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= 0.893298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875076 23.812037
|
||
2 0.893299 24.307889
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.913789871656718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 1.0563 %
|
||
|
||
||T1||/||T2|| : 8.6782
|
||
|
||
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 | | 0.700696 |
|
||
| 3 2 | 1 1 | 7 | | 0.700696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005452 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005452 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007382 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006658 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005082 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005215 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009140 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005393 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006569 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005692 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010508 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008370 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017563 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010207 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005215 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009140 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006569 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005393 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006658 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005082 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007382 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008195 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009239 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008195 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012699 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017568 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005859 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005688 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005692 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010508 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017563 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008370 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010207 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012699 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017568 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005688 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005859 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004962 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004982 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005669 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006322 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020126 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005121 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005967 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005819 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005491 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018503 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010110 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019175 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012522 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014593 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005767 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006159 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007850 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007845 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006450 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013120 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018829 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006594 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009284 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006987 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005241 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010110 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019175 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012522 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014593 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005767 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005819 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005491 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004962 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006159 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007850 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013120 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018829 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006594 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009284 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006987 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005241 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005121 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005967 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004982 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005669 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006322 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018503 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006450 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020126 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007845 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006194 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005775 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005185 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004668 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018419 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011049 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006194 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005775 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004834 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005185 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004668 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018419 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011049 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004834 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006846 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006846 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006833 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006886 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004832 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006522 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006122 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005128 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010667 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007489 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006522 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006833 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010667 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007489 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006122 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005128 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006886 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.004579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 1.1809 %
|
||
|
||
||T1||/||T2|| : 8.2498
|
||
|
||
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 | | -0.700864 |
|
||
| 3 2 | 1 1 | 7 | | 0.700864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008526 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005138 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005765 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005765 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007617 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006995 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005324 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007617 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006448 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011478 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008735 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019075 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010927 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007617 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006995 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005324 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007617 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004875 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.008911 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005114 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004875 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005114 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004875 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005912 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004875 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014061 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018565 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006216 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005735 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006448 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011478 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019075 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008735 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.010927 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014061 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018565 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005735 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006216 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005647 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005838 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005326 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005092 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005647 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006428 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023011 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005054 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005891 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005647 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005838 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005920 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005630 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020266 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009917 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019374 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012277 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014547 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005838 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006085 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007780 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009012 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006235 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012936 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018886 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006491 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009258 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007093 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005327 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009917 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019374 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012277 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014547 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005838 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005920 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005630 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005326 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006085 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007780 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.012936 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018886 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006491 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009258 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007093 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005327 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005054 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005891 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005092 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005647 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006428 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020266 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006235 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023011 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009012 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005327 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005327 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006322 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006046 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004993 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018761 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011458 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006322 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006046 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004953 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004993 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018761 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011458 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004953 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007094 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007094 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007970 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005045 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006523 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006134 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005331 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011922 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009666 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005009 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005045 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006134 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007970 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011922 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009666 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005331 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006523 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.004813
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.875076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.875097 23.812601
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.931991377471022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 1.0552 %
|
||
|
||
||T1||/||T2|| : 8.6829
|
||
|
||
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 | | 0.700701 |
|
||
| 3 2 | 1 1 | 7 | | 0.700701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005451 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005451 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007378 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006653 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005080 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005213 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009136 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005393 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006569 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005690 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010507 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008370 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017545 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010198 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005213 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009136 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006569 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005393 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006653 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005080 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007378 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008193 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009236 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008193 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012685 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017551 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005853 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005683 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005690 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010507 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017545 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008370 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010198 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012685 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017551 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005683 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005853 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004962 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004978 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005667 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006319 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020119 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005119 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005966 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005817 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005488 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018495 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010104 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019164 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012514 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014585 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005765 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006157 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007848 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007839 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006448 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013111 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018821 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006592 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009282 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006985 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005240 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010104 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019164 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012514 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014585 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005765 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005817 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005488 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004962 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006157 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007848 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013111 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018821 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006592 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009282 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006985 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005240 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005119 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005966 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004978 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005667 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006319 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018495 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006448 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020119 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007839 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006189 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005772 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005186 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004669 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018397 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011039 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006189 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005772 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004834 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005186 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004669 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018397 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011039 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004834 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006846 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006846 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006830 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006884 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004832 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006514 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006113 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005125 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010662 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007488 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006514 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006830 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010662 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007488 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006113 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005125 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006884 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.004577
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.737698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6854330553 18.6515822167
|
||
2 0.7067316570 19.2311466531
|
||
3 0.7355379380 20.0150054314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.121655332043460
|
||
@@ 5 2 -108.100356730255953
|
||
@@ 5 3 -108.071550449315907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8815 %
|
||
|
||
Double Excitation Contribution : 4.1185 %
|
||
|
||
||T1||/||T2|| : 4.8250
|
||
|
||
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 | | -0.672853 |
|
||
| 7 3 | 1 1 | 37 | | 0.672853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070866 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4813 %
|
||
|
||
Double Excitation Contribution : 5.5187 %
|
||
|
||
||T1||/||T2|| : 4.1377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.720094 |
|
||
| 5 1 | 1 2 | 15 | | 0.480889 |
|
||
| 6 2 | 1 1 | 29 | | 0.294105 |
|
||
| 7 3 | 1 1 | 37 | | 0.294105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051496 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047035 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051119 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194403
|
||
|
||
Printed all double excitations greater than 0.046984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0180 %
|
||
|
||
Double Excitation Contribution : 6.9820 %
|
||
|
||
||T1||/||T2|| : 3.6500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.485102 |
|
||
| 1 5 | 2 1 | 46 | | 0.313877 |
|
||
| 5 1 | 1 2 | 15 | | 0.762839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063998 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.074249 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065081 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.057748 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.057748 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065081 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.066547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052847
|
||
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= 0.735538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685436 18.651661
|
||
2 0.706732 19.231165
|
||
3 0.735537 20.014980
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.071551375145958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8815 %
|
||
|
||
Double Excitation Contribution : 4.1185 %
|
||
|
||
||T1||/||T2|| : 4.8250
|
||
|
||
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 | | -0.672853 |
|
||
| 7 3 | 1 1 | 37 | | 0.672853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070866 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4813 %
|
||
|
||
Double Excitation Contribution : 5.5187 %
|
||
|
||
||T1||/||T2|| : 4.1377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.720092 |
|
||
| 5 1 | 1 2 | 15 | | 0.480892 |
|
||
| 6 2 | 1 1 | 29 | | 0.294104 |
|
||
| 7 3 | 1 1 | 37 | | 0.294104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051496 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047035 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051119 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194403
|
||
|
||
Printed all double excitations greater than 0.046984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0180 %
|
||
|
||
Double Excitation Contribution : 6.9820 %
|
||
|
||
||T1||/||T2|| : 3.6500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.485108 |
|
||
| 1 5 | 2 1 | 46 | | 0.313876 |
|
||
| 5 1 | 1 2 | 15 | | 0.762835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063998 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.074248 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065081 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.057749 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.057749 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065081 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.066547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052847
|
||
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= 0.706732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685485 18.652985
|
||
2 0.706755 19.231771
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.100333788691756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8871 %
|
||
|
||
Double Excitation Contribution : 4.1129 %
|
||
|
||
||T1||/||T2|| : 4.8285
|
||
|
||
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 | | -0.672879 |
|
||
| 7 3 | 1 1 | 37 | | 0.672879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070781 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.195844
|
||
|
||
Printed all double excitations greater than 0.040560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4895 %
|
||
|
||
Double Excitation Contribution : 5.5105 %
|
||
|
||
||T1||/||T2|| : 4.1409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.720155 |
|
||
| 5 1 | 1 2 | 15 | | 0.480919 |
|
||
| 6 2 | 1 1 | 29 | | 0.294082 |
|
||
| 7 3 | 1 1 | 37 | | 0.294082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051460 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.046995 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051085 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194411
|
||
|
||
Printed all double excitations greater than 0.046949
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685518 18.653892
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.121570440093322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8926 %
|
||
|
||
Double Excitation Contribution : 4.1074 %
|
||
|
||
||T1||/||T2|| : 4.8318
|
||
|
||
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 | | -0.672899 |
|
||
| 7 3 | 1 1 | 37 | | 0.672899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070674 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.195850
|
||
|
||
Printed all double excitations greater than 0.040533
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.668617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6053331432 16.4719527349
|
||
2 0.6463154645 17.5871384255
|
||
3 0.6673272653 18.1588986086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.201755244086186
|
||
@@ 5 2 -108.160772922790969
|
||
@@ 5 3 -108.139761122042017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1727 % / 0.5186 %
|
||
|
||
||T1||/||T2|| : 11.9856
|
||
|
||
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 | | 0.641516 |
|
||
| 6 2 | 2 1 | 30 | | -0.229567 |
|
||
| 7 3 | 1 1 | 37 | | 0.641516 |
|
||
| 7 3 | 2 1 | 38 | | -0.229567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003467 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003467 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003467 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003467 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.5845
|
||
|
||
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 | | -0.672019 |
|
||
| 6 2 | 2 1 | 30 | | 0.204139 |
|
||
| 7 3 | 1 1 | 37 | | 0.672019 |
|
||
| 7 3 | 2 1 | 38 | | -0.204139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.8235 %
|
||
|
||
||T1||/||T2|| : 9.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.644964 |
|
||
| 1 5 | 2 1 | 46 | | 0.244733 |
|
||
| 5 1 | 1 2 | 15 | | 0.652979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004184 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006215 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009488 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004403 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005275 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005851 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.014757 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.008392 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009661 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.014432 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004940 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005809 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.014432 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004940 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.013153 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010380 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005726 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.017609 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004997 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.010504 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006895 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007426 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.019595 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008042 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.011266 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.006211 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004476 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006895 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.019595 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006211 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004997 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008042 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.011266 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004476 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.010504 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.017609 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012094 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012094 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009433 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007675 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004800 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.005312 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006294 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006815 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004770 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.005223 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.007267 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006781 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006246 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004730 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.004272 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004097 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.017219 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.006577 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.010176 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.005319 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.004272 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.016227 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.004084 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005139 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.017390 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007969 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.011663 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005424 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009545 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004406 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.005179 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008063 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.007182 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005203 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004599 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005424 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.017219 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.006577 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.005319 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.004272 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004097 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004730 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.004272 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.010176 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.016227 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.004084 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005139 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.017390 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007969 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.011663 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009545 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004406 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.005179 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005424 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008063 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.007182 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005203 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004599 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005424 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004599 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.004034
|
||
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= 0.667327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605333 16.471952
|
||
2 0.646316 17.587145
|
||
3 0.667327 18.158878
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.139761882681938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1727 % / 0.5186 %
|
||
|
||
||T1||/||T2|| : 11.9856
|
||
|
||
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 | | 0.641514 |
|
||
| 6 2 | 2 1 | 30 | | -0.229567 |
|
||
| 7 3 | 1 1 | 37 | | 0.641514 |
|
||
| 7 3 | 2 1 | 38 | | -0.229567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.5845
|
||
|
||
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 | | -0.672019 |
|
||
| 6 2 | 2 1 | 30 | | 0.204139 |
|
||
| 7 3 | 1 1 | 37 | | 0.672019 |
|
||
| 7 3 | 2 1 | 38 | | -0.204139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.8235 %
|
||
|
||
||T1||/||T2|| : 9.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.644964 |
|
||
| 1 5 | 2 1 | 46 | | 0.244733 |
|
||
| 5 1 | 1 2 | 15 | | 0.652979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004184 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006215 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009488 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004403 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005275 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005851 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.014757 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.008392 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009661 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.014432 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004940 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005809 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.014432 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004940 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.013153 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010380 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005726 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.017609 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004997 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.010504 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006895 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007426 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.019595 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008042 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.011266 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.006211 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004476 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006895 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.019595 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006211 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004997 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008042 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.011266 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004476 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.010504 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.017609 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012094 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012094 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009433 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007675 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004800 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.005312 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006294 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006815 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004770 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.005223 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.007267 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006781 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006246 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004730 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.004272 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004097 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.017219 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.006577 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.010176 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.005319 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.004272 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.016227 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.004084 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005139 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.017390 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007969 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.011663 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005424 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009545 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004406 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.005179 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008063 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.007182 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005203 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004599 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005424 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.017219 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.006577 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.005319 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.004272 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004097 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004730 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.004272 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.010176 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.016227 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.004084 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005139 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.017390 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007969 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.011663 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009545 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004406 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.005179 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005424 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008063 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.007182 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005203 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004599 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005424 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004599 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.004034
|
||
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= 0.646316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605333 16.471944
|
||
2 0.646320 17.587249
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.160768860140905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1727 % / 0.5186 %
|
||
|
||
||T1||/||T2|| : 11.9856
|
||
|
||
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 | | 0.641514 |
|
||
| 6 2 | 2 1 | 30 | | -0.229567 |
|
||
| 7 3 | 1 1 | 37 | | 0.641514 |
|
||
| 7 3 | 2 1 | 38 | | -0.229567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.5845
|
||
|
||
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 | | -0.672019 |
|
||
| 6 2 | 2 1 | 30 | | 0.204139 |
|
||
| 7 3 | 1 1 | 37 | | 0.672019 |
|
||
| 7 3 | 2 1 | 38 | | -0.204139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605369 16.472921
|
||
|
||
Converged root to diff. -0.000036 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.201719658916119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.5177 %
|
||
|
||
||T1||/||T2|| : 11.9968
|
||
|
||
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 | | 0.641518 |
|
||
| 6 2 | 2 1 | 30 | | -0.229548 |
|
||
| 7 3 | 1 1 | 37 | | 0.641518 |
|
||
| 7 3 | 2 1 | 38 | | -0.229548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006078 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006078 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004653 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010703 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004348 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004456 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003416 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005266 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007795 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003536 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004179 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004180 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006804 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010690 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005822 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009062 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003699 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005641 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004052 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013710 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003536 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004179 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004180 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006804 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005822 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009062 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003699 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005641 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004052 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010690 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008512 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010703 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008295 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004348 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004173 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004525 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003380 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003359 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013710 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004653 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007795 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004456 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003416 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005266 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006005 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005004 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006005 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005004 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003560 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003560 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004072 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003470 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004298 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008961 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008961 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005231 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004462 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009623 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004412 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009623 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004412 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004298 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005652 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006487 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003952 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003577 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009591 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006453 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004418 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003538 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003971 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005427 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007209 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003599 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004249 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009591 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004249 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006992 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004051 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005705 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003338 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004072 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003470 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009623 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004412 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004298 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008961 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005231 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004462 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004298 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009623 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004412 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005652 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006487 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003952 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008961 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009591 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004249 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003577 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006992 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006453 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004418 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003971 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005427 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007209 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003599 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009591 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004249 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003538 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004051 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005705 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003338 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004179 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004179 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008512 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008295 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004173 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004525 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003380 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199309
|
||
|
||
|
||
Printed all double excitations greater than 0.003323
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.916334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5474560027 14.8970356270
|
||
2 0.7570068579 20.5992044610
|
||
3 0.9112383359 24.7960564642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.259632384614719
|
||
@@ 6 2 -108.050081529355793
|
||
@@ 6 3 -107.895850051427487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0114 %
|
||
|
||
Double Excitation Contribution : 5.9886 %
|
||
|
||
||T1||/||T2|| : 3.9621
|
||
|
||
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 | | 0.944646 |
|
||
| 6 1 | 2 2 | 10 | | -0.195762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117896 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052332 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.077009 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062644 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.060206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.193919
|
||
|
||
Printed all double excitations greater than 0.048943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8049 %
|
||
|
||
Double Excitation Contribution : 6.1951 %
|
||
|
||
||T1||/||T2|| : 3.8913
|
||
|
||
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 | | 0.961963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055555 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.081483 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078882 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056425 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070880 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058894 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.070445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2415 %
|
||
|
||
Double Excitation Contribution : 5.7585 %
|
||
|
||
||T1||/||T2|| : 4.0454
|
||
|
||
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 | | 0.962408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.066067 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057590 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.085352 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057320 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047994
|
||
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= 0.911238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547455 14.897008
|
||
2 0.757006 20.599170
|
||
3 0.911242 24.796144
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.895846852750012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0114 %
|
||
|
||
Double Excitation Contribution : 5.9886 %
|
||
|
||
||T1||/||T2|| : 3.9621
|
||
|
||
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 | | 0.944646 |
|
||
| 6 1 | 2 2 | 10 | | -0.195762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117896 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052332 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.077009 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062644 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.060206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.193919
|
||
|
||
Printed all double excitations greater than 0.048943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8049 %
|
||
|
||
Double Excitation Contribution : 6.1951 %
|
||
|
||
||T1||/||T2|| : 3.8913
|
||
|
||
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 | | 0.961963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055555 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.081483 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078882 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056425 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070880 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058894 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.070445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2415 %
|
||
|
||
Double Excitation Contribution : 5.7585 %
|
||
|
||
||T1||/||T2|| : 4.0454
|
||
|
||
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 | | 0.962408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.066067 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057590 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.085352 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057320 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047994
|
||
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= 0.757006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547497 14.898138
|
||
2 0.757037 20.600032
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.050051134838938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0649 %
|
||
|
||
Double Excitation Contribution : 5.9351 %
|
||
|
||
||T1||/||T2|| : 3.9811
|
||
|
||
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 | | 0.944934 |
|
||
| 6 1 | 2 2 | 10 | | -0.195712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117185 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052165 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.076480 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062461 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.059811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.193974
|
||
|
||
Printed all double excitations greater than 0.048724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8711 %
|
||
|
||
Double Excitation Contribution : 6.1289 %
|
||
|
||
||T1||/||T2|| : 3.9136
|
||
|
||
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 | | 0.962318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055376 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.080848 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078314 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056222 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070332 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058358 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.069822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.193774
|
||
|
||
Printed all double excitations greater than 0.049513
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547559 14.899845
|
||
|
||
Converged root to diff. -0.000063 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.259529143473287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1276 %
|
||
|
||
Double Excitation Contribution : 5.8724 %
|
||
|
||
||T1||/||T2|| : 4.0036
|
||
|
||
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 | | 0.945266 |
|
||
| 6 1 | 2 2 | 10 | | -0.195667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.116346 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051961 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.075870 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062233 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.059358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194039
|
||
|
||
Printed all double excitations greater than 0.048466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.906858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4932665767 13.4224663378
|
||
2 0.7483241232 20.3629352305
|
||
3 0.9024638214 24.5572897783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.313821810547381
|
||
@@ 6 2 -108.058764264076288
|
||
@@ 6 3 -107.904624565945568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.8008
|
||
|
||
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 | | 0.957065 |
|
||
| 6 1 | 2 2 | 10 | | -0.254612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027877 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041240 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022866 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
|
||
|
||
||T1||/||T2|| : 7.6517
|
||
|
||
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 | | 0.978971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027743 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040564 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040738 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028168 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | | 0.973193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034392 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029110 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.031740 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034733 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036317 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026423
|
||
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= 0.902464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493262 13.422350
|
||
2 0.748317 20.362730
|
||
3 0.902459 24.557165
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.904629165577518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.8008
|
||
|
||
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 | | 0.957065 |
|
||
| 6 1 | 2 2 | 10 | | -0.254611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027877 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041240 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022866 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
|
||
|
||
||T1||/||T2|| : 7.6517
|
||
|
||
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 | | 0.978971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027743 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040564 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040738 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028168 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | | 0.973194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034392 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029110 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.031740 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034733 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036317 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026423
|
||
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= 0.748317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493321 13.423949
|
||
2 0.748332 20.363139
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.058756771226328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.8354
|
||
|
||
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 | | 0.957149 |
|
||
| 6 1 | 2 2 | 10 | | -0.254484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027798 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041000 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022810 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 1.4231 %
|
||
|
||
||T1||/||T2|| : 7.6910
|
||
|
||
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 | | 0.979073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027660 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040267 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040458 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028077 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025787
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493424 13.426751
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493424 13.426753
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.313664273701960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2449 % / 1.0054 %
|
||
|
||
||T1||/||T2|| : 8.8872
|
||
|
||
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 | | 0.957261 |
|
||
| 6 1 | 2 2 | 10 | | -0.254334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027667 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040624 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022727 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.916334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5474560027 14.8970356270
|
||
2 0.7570068579 20.5992044610
|
||
3 0.9112383359 24.7960564642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.259632384614719
|
||
@@ 7 2 -108.050081529355765
|
||
@@ 7 3 -107.895850051427487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0114 %
|
||
|
||
Double Excitation Contribution : 5.9886 %
|
||
|
||
||T1||/||T2|| : 3.9621
|
||
|
||
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 | | 0.944646 |
|
||
| 7 1 | 2 2 | 10 | | -0.195762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.077009 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062644 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117896 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052332 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.060206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.193919
|
||
|
||
Printed all double excitations greater than 0.048943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8049 %
|
||
|
||
Double Excitation Contribution : 6.1951 %
|
||
|
||
||T1||/||T2|| : 3.8913
|
||
|
||
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 | | 0.961963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056425 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078882 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070880 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.081483 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055555 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058894 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.070445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2415 %
|
||
|
||
Double Excitation Contribution : 5.7585 %
|
||
|
||
||T1||/||T2|| : 4.0454
|
||
|
||
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 | | 0.962408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057320 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069557 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057590 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.066067 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.085352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047994
|
||
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= 0.911238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547455 14.897008
|
||
2 0.757006 20.599170
|
||
3 0.911242 24.796144
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.895846852750040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0114 %
|
||
|
||
Double Excitation Contribution : 5.9886 %
|
||
|
||
||T1||/||T2|| : 3.9621
|
||
|
||
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 | | 0.944646 |
|
||
| 7 1 | 2 2 | 10 | | -0.195762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.077009 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062644 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117896 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052332 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.060206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.193919
|
||
|
||
Printed all double excitations greater than 0.048943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8049 %
|
||
|
||
Double Excitation Contribution : 6.1951 %
|
||
|
||
||T1||/||T2|| : 3.8913
|
||
|
||
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 | | 0.961963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056425 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078882 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070880 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.081483 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055555 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058894 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.070445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2415 %
|
||
|
||
Double Excitation Contribution : 5.7585 %
|
||
|
||
||T1||/||T2|| : 4.0454
|
||
|
||
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 | | 0.962408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057320 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069557 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057590 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.066067 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.085352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047994
|
||
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= 0.757006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547497 14.898138
|
||
2 0.757037 20.600032
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.050051134838895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0649 %
|
||
|
||
Double Excitation Contribution : 5.9351 %
|
||
|
||
||T1||/||T2|| : 3.9811
|
||
|
||
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 | | 0.944934 |
|
||
| 7 1 | 2 2 | 10 | | -0.195712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.076480 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062461 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117185 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052165 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.059811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.193974
|
||
|
||
Printed all double excitations greater than 0.048724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8711 %
|
||
|
||
Double Excitation Contribution : 6.1289 %
|
||
|
||
||T1||/||T2|| : 3.9136
|
||
|
||
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 | | 0.962318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056222 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078314 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070332 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.080848 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055376 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058358 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.069822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.193774
|
||
|
||
Printed all double excitations greater than 0.049513
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547559 14.899845
|
||
|
||
Converged root to diff. -0.000063 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.259529143473287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1276 %
|
||
|
||
Double Excitation Contribution : 5.8724 %
|
||
|
||
||T1||/||T2|| : 4.0036
|
||
|
||
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 | | 0.945266 |
|
||
| 7 1 | 2 2 | 10 | | -0.195667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.075870 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062233 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.116346 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051961 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.059358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194039
|
||
|
||
Printed all double excitations greater than 0.048466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.906858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4932665767 13.4224663378
|
||
2 0.7483241232 20.3629352305
|
||
3 0.9024638214 24.5572897783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.313821810547381
|
||
@@ 7 2 -108.058764264076260
|
||
@@ 7 3 -107.904624565945596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.8008
|
||
|
||
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 | | 0.957065 |
|
||
| 7 1 | 2 2 | 10 | | -0.254612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041240 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022866 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027877 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
|
||
|
||
||T1||/||T2|| : 7.6517
|
||
|
||
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 | | 0.978971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028168 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040738 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040564 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027743 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | | 0.973193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034733 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036317 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026802 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029110 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034392 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.031740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026423
|
||
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= 0.902464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493262 13.422350
|
||
2 0.748317 20.362730
|
||
3 0.902459 24.557165
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.904629165577532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.8008
|
||
|
||
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 | | 0.957065 |
|
||
| 7 1 | 2 2 | 10 | | -0.254611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041240 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022866 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027877 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
|
||
|
||
||T1||/||T2|| : 7.6517
|
||
|
||
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 | | 0.978971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028168 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040738 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040564 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027743 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | | 0.973194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034733 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036317 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026802 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029110 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034392 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.031740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026423
|
||
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= 0.748317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493321 13.423949
|
||
2 0.748332 20.363139
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.058756771226300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.8354
|
||
|
||
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 | | 0.957149 |
|
||
| 7 1 | 2 2 | 10 | | -0.254484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041000 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022810 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027798 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 1.4231 %
|
||
|
||
||T1||/||T2|| : 7.6910
|
||
|
||
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 | | 0.979073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028077 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040458 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040267 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027660 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025787
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493424 13.426751
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493424 13.426753
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.313664273701960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2449 % / 1.0054 %
|
||
|
||
||T1||/||T2|| : 8.8872
|
||
|
||
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 | | 0.957261 |
|
||
| 7 1 | 2 2 | 10 | | -0.254334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040624 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022727 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027667 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.174068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6783786236 18.4596213672
|
||
2 0.6846435431 18.6300984988
|
||
3 1.1670859895 31.7580252652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.128709763672859
|
||
@@ 8 2 -108.122444844171312
|
||
@@ 8 3 -107.640002397838089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1740 %
|
||
|
||
Double Excitation Contribution : 2.8260 %
|
||
|
||
||T1||/||T2|| : 5.8640
|
||
|
||
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 | | -0.673187 |
|
||
| 7 2 | 1 1 | 7 | | 0.673187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011407 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013000 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009826 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009230 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016690 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009230 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012944 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007848 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008350 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011112 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011112 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007848 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008350 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007771 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011407 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013000 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016690 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009230 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009826 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009230 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012944 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007771 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008761 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007502 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006734 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019958 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009451 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007689 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007931 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018710 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010659 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007483 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011216 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019958 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009451 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007689 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011334 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013585 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008581 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018710 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007483 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019912 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009163 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010571 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010571 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007302 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019912 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009163 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007302 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011729 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008761 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007502 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006734 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007689 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018710 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018710 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010659 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007483 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011216 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019958 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009451 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019958 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009451 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011334 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013585 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007689 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008581 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007931 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007483 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010571 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007302 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010571 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019912 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009163 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019912 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009163 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007302 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011729 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011407 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030706 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016331 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009230 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007715 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010986 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023711 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.022355 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009467 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007707 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009230 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011950 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013000 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012733 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009299 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019733 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013147 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012944 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014792 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011383 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008155 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011407 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.022355 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009467 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007707 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009230 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010986 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023711 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013000 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030706 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016331 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009230 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019733 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012733 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009299 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013147 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012944 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014792 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011383 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008155 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011950 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.197154
|
||
|
||
Printed all double excitations greater than 0.006724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7657 %
|
||
|
||
Double Excitation Contribution : 4.2343 %
|
||
|
||
||T1||/||T2|| : 4.7557
|
||
|
||
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 | | 0.672429 |
|
||
| 7 2 | 1 1 | 7 | | 0.672429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073051 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4406 %
|
||
|
||
Double Excitation Contribution : 8.5594 %
|
||
|
||
||T1||/||T2|| : 3.2685
|
||
|
||
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 | | 0.653180 |
|
||
| 7 2 | 2 1 | 8 | | -0.653187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.073208 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.065588 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.073207 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.065588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.191249
|
||
|
||
Printed all double excitations greater than 0.058513
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.167086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678386 18.459815
|
||
2 0.684655 18.630422
|
||
3 1.167105 31.758553
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.639983010549187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1744 %
|
||
|
||
Double Excitation Contribution : 2.8256 %
|
||
|
||
||T1||/||T2|| : 5.8644
|
||
|
||
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 | | -0.673189 |
|
||
| 7 2 | 1 1 | 7 | | 0.673189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011407 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013000 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009825 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009230 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016690 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009230 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012944 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007849 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008350 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011112 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011112 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007849 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008350 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007771 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011407 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013000 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016690 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009230 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009825 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009230 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012944 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007771 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008761 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007502 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006734 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019958 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009451 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007689 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007930 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018710 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010655 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007483 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011211 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019958 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009451 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007689 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011333 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013584 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008581 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018710 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007483 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019912 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009164 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010571 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010571 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007302 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019912 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009164 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007302 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011730 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008761 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007502 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006734 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007689 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018710 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018710 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010655 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007483 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011211 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019958 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009451 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019958 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009451 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011333 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013584 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007689 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008581 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007930 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007483 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010571 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007302 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010571 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019912 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009164 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019912 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009164 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007302 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011730 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011407 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030700 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016331 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009230 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007713 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010977 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023705 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.022349 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009467 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007707 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009230 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011948 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013000 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012732 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009299 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019727 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013146 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012944 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014791 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011380 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008155 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011407 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.022349 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009467 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007707 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009230 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010977 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023705 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013000 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030700 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016331 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009230 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019727 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012732 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009299 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013146 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012944 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014791 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011380 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008155 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011948 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.197154
|
||
|
||
Printed all double excitations greater than 0.006724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7657 %
|
||
|
||
Double Excitation Contribution : 4.2343 %
|
||
|
||
||T1||/||T2|| : 4.7557
|
||
|
||
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 | | 0.672429 |
|
||
| 7 2 | 1 1 | 7 | | 0.672429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073051 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4475 %
|
||
|
||
Double Excitation Contribution : 8.5525 %
|
||
|
||
||T1||/||T2|| : 3.2699
|
||
|
||
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 | | 0.653205 |
|
||
| 7 2 | 2 1 | 8 | | -0.653212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.073159 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.065557 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.073158 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.065556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9342
|
||
|
||
Printed all single excitations greater than 0.191256
|
||
|
||
Printed all double excitations greater than 0.058489
|
||
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= 0.684655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678944 18.475010
|
||
2 0.685518 18.653884
|
||
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= 0.685518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678943 18.474991
|
||
2 0.685517 18.653853
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.121571881677113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2211 %
|
||
|
||
Double Excitation Contribution : 2.7789 %
|
||
|
||
||T1||/||T2|| : 5.9149
|
||
|
||
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 | | -0.673372 |
|
||
| 7 2 | 1 1 | 7 | | 0.673372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011347 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012888 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009793 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009227 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016610 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009227 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012880 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007823 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008345 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011088 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011088 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007823 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008345 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007740 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011347 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012888 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016610 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009227 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009793 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009227 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012880 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007740 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008721 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007496 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006738 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019853 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009449 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007676 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007812 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018561 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010464 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007450 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.010990 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019853 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009449 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007676 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011200 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013506 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008529 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018561 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007450 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019807 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009136 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010536 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010536 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007291 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019807 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009136 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007291 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011683 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008721 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007496 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006738 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007676 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018561 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018561 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010464 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007450 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.010990 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019853 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009449 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019853 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009449 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011200 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013506 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007676 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008529 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007812 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007450 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010536 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007291 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010536 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019807 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009136 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019807 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009136 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007291 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011683 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011347 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030049 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016279 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009227 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006729 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007607 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010664 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023066 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021762 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009463 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007670 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009227 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011809 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012888 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012637 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009281 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019216 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013072 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012880 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014597 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011238 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008091 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011347 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021762 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009463 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007670 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009227 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010664 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023066 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012888 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030049 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016279 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009227 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006729 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019216 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012637 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009281 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013072 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012880 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014597 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011238 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008091 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011809 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197202
|
||
|
||
Printed all double excitations greater than 0.006668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8932 %
|
||
|
||
Double Excitation Contribution : 4.1068 %
|
||
|
||
||T1||/||T2|| : 4.8322
|
||
|
||
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 | | 0.672900 |
|
||
| 7 2 | 1 1 | 7 | | 0.672900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.070648 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.070648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.195850
|
||
|
||
Printed all double excitations greater than 0.040531
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.678943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678949 18.475134
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.128139686364378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2211 %
|
||
|
||
Double Excitation Contribution : 2.7789 %
|
||
|
||
||T1||/||T2|| : 5.9149
|
||
|
||
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 | | -0.673372 |
|
||
| 7 2 | 1 1 | 7 | | 0.673372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011347 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012888 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009793 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009227 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016610 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009227 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012880 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007823 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008345 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011088 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011088 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007823 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008345 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007740 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011347 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012888 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016610 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009227 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009793 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009227 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012880 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007740 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008721 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007496 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006738 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019853 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009449 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007676 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007812 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018561 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010464 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007450 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.010990 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019853 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009449 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007676 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011200 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013506 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008529 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018561 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007450 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019807 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009136 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010536 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010536 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007291 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019807 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009136 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007291 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011683 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008721 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007496 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006738 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007676 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018561 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018561 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010464 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007450 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.010990 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019853 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009449 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019853 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009449 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011200 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013506 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007676 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008529 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007812 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007450 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010536 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007291 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010536 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019807 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009136 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019807 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009136 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007291 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011683 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011347 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030049 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016279 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009227 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006729 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007607 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010664 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023066 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021762 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009463 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007670 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009227 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011809 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012888 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012637 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009281 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019216 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013072 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012880 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014597 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011238 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008091 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011347 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021762 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009463 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007670 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009227 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010664 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023066 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012888 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030049 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016279 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009227 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006729 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019216 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012637 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009281 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013072 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012880 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014597 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011238 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008091 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011809 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197202
|
||
|
||
Printed all double excitations greater than 0.006668
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.117396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6459454437 17.5770696477
|
||
2 0.6728636178 18.3095504248
|
||
3 1.0260066170 27.9190602585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.161142943576237
|
||
@@ 8 2 -108.134224769497948
|
||
@@ 8 3 -107.781081770246161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1512 % / 0.6012 %
|
||
|
||
||T1||/||T2|| : 11.4851
|
||
|
||
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 | | 0.671980 |
|
||
| 6 3 | 2 1 | 16 | | -0.204154 |
|
||
| 7 2 | 1 1 | 7 | | 0.671980 |
|
||
| 7 2 | 2 1 | 8 | | -0.204154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004293 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004699 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006289 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004129 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003665 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005115 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003665 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003967 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005115 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004129 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004022 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004293 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009129 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006289 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004792 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004699 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004022 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004394 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003703 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010128 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004760 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004243 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004122 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005204 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004517 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006027 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004317 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005816 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006680 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004274 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009206 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003824 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006835 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007819 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003587 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005654 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003618 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003636 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009606 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004462 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005413 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003638 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003560 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005551 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007794 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004004 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003602 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005422 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004394 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003703 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009206 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005204 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003824 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004517 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006027 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004317 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010128 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004760 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005816 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006680 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004243 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004274 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004122 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003636 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005413 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006835 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007819 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003618 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005551 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007794 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004004 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003638 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003560 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009606 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004462 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003602 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003587 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005654 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005422 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003959 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004345 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005883 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004459 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015305 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006224 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.005080 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004821 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007242 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011152 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010702 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004653 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003759 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004713 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005744 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006497 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003889 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006180 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003692 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004415 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009112 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006434 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006543 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004724 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007416 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005594 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004166 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003959 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004345 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005883 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004459 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009129 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010702 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004653 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004792 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003759 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004713 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005081 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004821 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007242 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.011152 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006497 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015305 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006224 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009112 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003889 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006180 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003692 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004415 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006434 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006543 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004724 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007416 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005594 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004166 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005744 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.003470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1877 % / 1.0945 %
|
||
|
||
||T1||/||T2|| : 8.7745
|
||
|
||
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 | | 0.677838 |
|
||
| 7 2 | 1 1 | 7 | | -0.677838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037813 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9374 % / 91.5300 %
|
||
|
||
||T1||/||T2|| : 0.2854
|
||
|
||
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 | | 0.245813 |
|
||
| 8 1 | 1 2 | 4 | | -0.114195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.626669 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.626669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9268
|
||
|
||
|
||
Printed all single excitations greater than 0.054891
|
||
|
||
|
||
Printed all double excitations greater than 0.192320
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.026007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646023 17.579189
|
||
2 0.673044 18.314463
|
||
3 1.028189 27.978441
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646023 17.579182
|
||
2 0.673043 18.314427
|
||
3 1.028142 27.977178
|
||
|
||
Converged root to diff. 0.000046 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.778945981107327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1505 % / 0.5992 %
|
||
|
||
||T1||/||T2|| : 11.5057
|
||
|
||
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 | | 0.671999 |
|
||
| 6 3 | 2 1 | 16 | | -0.204113 |
|
||
| 7 2 | 1 1 | 7 | | 0.671999 |
|
||
| 7 2 | 2 1 | 8 | | -0.204113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004286 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004695 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006282 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004129 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003661 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005113 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003661 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003965 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005113 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004129 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004018 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004286 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009085 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006282 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004787 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004695 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004018 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004387 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003702 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010116 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004759 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004241 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004114 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005187 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004505 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006018 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004317 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005804 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006672 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004271 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009192 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003821 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006800 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007801 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003573 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005648 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003612 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003634 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009595 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004460 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005409 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003634 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003555 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005545 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007786 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004001 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003601 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005418 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004387 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003702 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009192 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005187 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003821 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004505 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006018 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004317 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010116 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004759 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005804 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006672 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004241 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004271 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004114 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003634 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005409 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006800 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007801 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003612 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005545 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007786 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004001 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003634 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003555 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009595 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004460 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003601 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003573 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005648 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005418 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003943 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004339 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005876 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004453 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015250 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006220 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.005051 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004797 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007204 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011106 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010653 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004650 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003755 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004713 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005724 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006489 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003882 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006171 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003689 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004413 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009078 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006428 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006537 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004707 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007396 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005574 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004159 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003943 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004339 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005876 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004453 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009085 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010653 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004650 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004787 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003755 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004713 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005051 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004797 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007204 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.011106 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006489 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015250 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006220 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009078 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003882 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006171 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003689 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004413 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006428 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006537 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004707 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007396 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005574 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004159 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005724 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.003463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1867 % / 1.0872 %
|
||
|
||
||T1||/||T2|| : 8.8033
|
||
|
||
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 | | 0.677872 |
|
||
| 7 2 | 1 1 | 7 | | -0.677872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037550 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.6912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9336 % / 91.3751 %
|
||
|
||
||T1||/||T2|| : 0.2887
|
||
|
||
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 | | 0.248857 |
|
||
| 8 1 | 1 2 | 4 | | -0.114402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.625888 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.625888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9265
|
||
|
||
|
||
Printed all single excitations greater than 0.055466
|
||
|
||
|
||
Printed all double excitations greater than 0.192155
|
||
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= 0.673043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646312 17.587038
|
||
2 0.673680 18.331757
|
||
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= 0.673680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646312 17.587035
|
||
2 0.673679 18.331748
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.133409037275314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.5838
|
||
|
||
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 | | 0.672024 |
|
||
| 6 3 | 2 1 | 16 | | -0.204121 |
|
||
| 7 2 | 1 1 | 7 | | 0.672024 |
|
||
| 7 2 | 2 1 | 8 | | -0.204121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004267 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004688 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006261 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004128 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003649 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005105 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003649 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003956 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005105 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004128 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004008 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004267 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008916 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006261 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004777 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004688 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004008 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004376 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003699 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010074 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004757 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004232 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004065 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005127 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004434 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005992 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004315 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005759 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006644 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004255 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009134 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003806 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006651 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007703 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003532 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005610 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003589 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003629 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009553 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005395 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003627 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003537 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005520 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007748 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003987 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003596 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005402 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004376 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003699 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009134 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005127 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003806 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004434 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005992 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004315 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010074 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004757 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005759 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006644 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004232 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004255 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004065 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003629 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005395 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006651 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007703 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003589 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005520 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007748 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003987 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003627 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003537 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009553 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003596 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003532 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005610 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005402 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003906 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004322 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005853 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004445 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015029 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006206 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004931 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004709 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007030 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010895 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010464 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004643 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003746 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004710 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005683 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006444 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003860 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006140 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003686 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004408 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008915 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006405 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006510 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004653 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007330 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005529 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004141 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003906 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004322 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005853 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004445 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008916 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010464 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004643 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004777 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003746 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004710 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004931 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004709 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007030 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010895 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006444 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015029 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006206 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008915 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003860 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006140 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003686 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004408 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006405 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006510 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004653 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007330 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005529 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004141 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005683 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1836 % / 1.0623 %
|
||
|
||
||T1||/||T2|| : 8.9030
|
||
|
||
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 | | 0.677980 |
|
||
| 7 2 | 1 1 | 7 | | -0.677980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036649 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022324
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646317 17.587170
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.160771754507991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.5838
|
||
|
||
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 | | 0.672024 |
|
||
| 6 3 | 2 1 | 16 | | -0.204121 |
|
||
| 7 2 | 1 1 | 7 | | 0.672024 |
|
||
| 7 2 | 2 1 | 8 | | -0.204121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004267 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004688 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006261 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004128 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003649 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005105 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003649 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003956 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005105 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004128 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004008 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004267 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008916 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006261 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004777 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004688 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004008 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004376 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003699 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010074 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004757 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004232 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004065 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005127 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004434 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005992 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004315 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005759 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006644 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004255 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009134 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003806 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006651 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007703 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003532 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005610 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003589 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003629 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009553 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005395 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003627 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003537 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005520 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007748 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003987 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003596 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005402 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004376 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003699 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009134 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005127 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003806 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004434 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005992 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004315 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010074 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004757 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005759 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006644 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004232 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004255 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004065 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003629 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005395 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006651 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007703 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003589 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005520 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007748 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003987 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003627 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003537 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009553 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003596 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003532 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005610 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005402 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003906 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004322 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005853 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004445 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015029 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006206 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004931 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004709 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007030 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010895 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010464 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004643 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003746 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004710 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005683 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006444 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003860 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006140 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003686 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004408 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008915 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006405 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006510 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004653 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007330 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005529 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004141 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003906 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004322 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005853 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004445 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008916 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010464 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004643 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004777 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003746 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004710 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004931 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004709 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007030 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010895 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006444 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015029 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006206 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008915 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003860 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006140 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003686 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004408 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006405 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006510 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004653 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007330 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005529 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004141 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005683 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4699746203
|
||
Total MP2 energy: -108.7851632867
|
||
Total CC2 energy: -108.7868017776
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7273216 | 19.79143 | 159628.637 | 95.91 |
|
||
| ^1Ag | 2 | 0.7703503 | 20.96230 | 169072.353 | 97.00 |
|
||
| ^1Ag | 3 | 0.8165068 | 22.21828 | 179202.537 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6567867 | 17.87208 | 144148.026 | 99.25 |
|
||
| ^3Ag | 2 | 0.7215729 | 19.63500 | 158366.934 | 98.88 |
|
||
| ^3Ag | 3 | 0.8091133 | 22.01709 | 177579.845 | 98.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6133971 | 16.69138 | 134625.105 | 96.24 |
|
||
| ^1B3u | 2 | 0.7406984 | 20.15543 | 162564.496 | 96.28 |
|
||
| ^1B3u | 3 | 0.8681391 | 23.62327 | 190534.511 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5163898 | 14.05168 | 113334.457 | 99.16 |
|
||
| ^3B3u | 2 | 0.7225649 | 19.66199 | 158584.657 | 98.90 |
|
||
| ^3B3u | 3 | 0.8542629 | 23.24568 | 187489.038 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6133971 | 16.69138 | 134625.105 | 96.24 |
|
||
| ^1B2u | 2 | 0.7406984 | 20.15543 | 162564.496 | 96.28 |
|
||
| ^1B2u | 3 | 0.8681391 | 23.62327 | 190534.511 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5163898 | 14.05168 | 113334.457 | 99.16 |
|
||
| ^3B2u | 2 | 0.7225649 | 19.66199 | 158584.657 | 98.90 |
|
||
| ^3B2u | 3 | 0.8542629 | 23.24568 | 187489.038 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9003534 | 24.49986 | 197604.720 | 97.32 |
|
||
| ^1B1g | 2 | 0.9042475 | 24.60583 | 198459.394 | 97.43 |
|
||
| ^1B1g | 3 | 1.2296788 | 33.46126 | 269883.308 | 96.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8861200 | 24.11255 | 194480.850 | 99.23 |
|
||
| ^3B1g | 2 | 0.9055687 | 24.64178 | 198749.348 | 99.15 |
|
||
| ^3B1g | 3 | 1.2129650 | 33.00646 | 266215.044 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6962245 | 18.94523 | 152803.604 | 97.79 |
|
||
| ^1B1u | 2 | 0.7130142 | 19.40210 | 156488.538 | 96.74 |
|
||
| ^1B1u | 3 | 0.7369122 | 20.05240 | 161733.540 | 95.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6118086 | 16.64816 | 134276.474 | 99.50 |
|
||
| ^3B1u | 2 | 0.6522068 | 17.74745 | 143142.844 | 99.47 |
|
||
| ^3B1u | 3 | 0.6715844 | 18.27474 | 147395.731 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5514532 | 15.00580 | 121029.982 | 96.42 |
|
||
| ^1B2g | 2 | 0.7600751 | 20.68270 | 166817.199 | 96.38 |
|
||
| ^1B2g | 3 | 0.9209912 | 25.06145 | 202134.202 | 96.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4961694 | 13.50146 | 108896.599 | 99.14 |
|
||
| ^3B2g | 2 | 0.7519467 | 20.46151 | 165033.232 | 98.96 |
|
||
| ^3B2g | 3 | 0.9112063 | 24.79519 | 199986.669 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5514532 | 15.00580 | 121029.982 | 96.42 |
|
||
| ^1B3g | 2 | 0.7600751 | 20.68270 | 166817.199 | 96.38 |
|
||
| ^1B3g | 3 | 0.9209912 | 25.06145 | 202134.202 | 96.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4961694 | 13.50146 | 108896.599 | 99.14 |
|
||
| ^3B3g | 2 | 0.7519467 | 20.46151 | 165033.232 | 98.96 |
|
||
| ^3B3g | 3 | 0.9112063 | 24.79519 | 199986.669 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6856905 | 18.65859 | 150491.658 | 98.09 |
|
||
| ^1Au | 2 | 0.6962244 | 18.94523 | 152803.594 | 97.79 |
|
||
| ^1Au | 3 | 1.1838415 | 32.21397 | 259823.174 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6522060 | 17.74743 | 143142.662 | 99.47 |
|
||
| ^3Au | 2 | 0.6856293 | 18.65692 | 150478.236 | 99.30 |
|
||
| ^3Au | 3 | 1.1630726 | 31.64882 | 255264.938 | 98.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.0594801857
|
||
2 ^1Ag -108.0164514483
|
||
3 ^1Ag -107.9702949317
|
||
1 ^3Ag -108.1300150373
|
||
2 ^3Ag -108.0652289267
|
||
3 ^3Ag -107.9776884632
|
||
1 ^1B3u -108.1734046617
|
||
2 ^1B3u -108.0461034276
|
||
3 ^1B3u -107.9186626600
|
||
1 ^3B3u -108.2704119916
|
||
2 ^3B3u -108.0642369058
|
||
3 ^3B3u -107.9325388563
|
||
1 ^1B2u -108.1734046617
|
||
2 ^1B2u -108.0461034276
|
||
3 ^1B2u -107.9186626600
|
||
1 ^3B2u -108.2704119916
|
||
2 ^3B2u -108.0642369058
|
||
3 ^3B2u -107.9325388563
|
||
1 ^1B1g -107.8864484177
|
||
2 ^1B1g -107.8825542345
|
||
3 ^1B1g -107.5571229354
|
||
1 ^3B1g -107.9006818153
|
||
2 ^3B1g -107.8812331104
|
||
3 ^3B1g -107.5738367772
|
||
1 ^1B1u -108.0905773218
|
||
2 ^1B1u -108.0737875304
|
||
3 ^1B1u -108.0498895417
|
||
1 ^3B1u -108.1749931381
|
||
2 ^3B1u -108.1345949849
|
||
3 ^3B1u -108.1152174081
|
||
1 ^1B2g -108.2353486005
|
||
2 ^1B2g -108.0267266877
|
||
3 ^1B2g -107.8658105801
|
||
1 ^3B2g -108.2906323590
|
||
2 ^3B2g -108.0348550361
|
||
3 ^3B2g -107.8755954592
|
||
1 ^1B3g -108.2353486005
|
||
2 ^1B3g -108.0267266877
|
||
3 ^1B3g -107.8658105801
|
||
1 ^3B3g -108.2906323590
|
||
2 ^3B3g -108.0348550361
|
||
3 ^3B3g -107.8755954592
|
||
1 ^1Au -108.1011113224
|
||
2 ^1Au -108.0905773692
|
||
3 ^1Au -107.6029602812
|
||
1 ^3Au -108.1345958135
|
||
2 ^3Au -108.1011724797
|
||
3 ^3Au -107.6237291296
|
||
|
||
|
||
Total SCF energy: -108.4699746203
|
||
Total RSTAR energy: -108.7868017776
|
||
Total CCSD energy: -108.7964963171
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7272209 | 19.78869 | 159606.528 | 95.00 |
|
||
| ^1Ag | 2 | 0.7653484 | 20.82619 | 167974.562 | 95.63 |
|
||
| ^1Ag | 3 | 0.8211449 | 22.34449 | 180220.483 | 94.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6546626 | 17.81428 | 143681.834 | 99.06 |
|
||
| ^3Ag | 2 | 0.7204360 | 19.60406 | 158117.430 | 98.69 |
|
||
| ^3Ag | 3 | 0.8158840 | 22.20133 | 179065.835 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6081471 | 16.54853 | 133472.867 | 94.35 |
|
||
| ^1B3u | 2 | 0.7379109 | 20.07958 | 161952.726 | 95.17 |
|
||
| ^1B3u | 3 | 0.8626964 | 23.47516 | 189339.979 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5138341 | 13.98214 | 112773.558 | 98.91 |
|
||
| ^3B3u | 2 | 0.7195767 | 19.58068 | 157928.833 | 98.66 |
|
||
| ^3B3u | 3 | 0.8480642 | 23.07700 | 186128.570 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6081471 | 16.54853 | 133472.867 | 94.35 |
|
||
| ^1B2u | 2 | 0.7379109 | 20.07958 | 161952.726 | 95.17 |
|
||
| ^1B2u | 3 | 0.8626964 | 23.47516 | 189339.979 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5138341 | 13.98214 | 112773.558 | 98.91 |
|
||
| ^3B2u | 2 | 0.7195767 | 19.58068 | 157928.833 | 98.66 |
|
||
| ^3B2u | 3 | 0.8480642 | 23.07700 | 186128.570 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8925335 | 24.28707 | 195888.458 | 96.22 |
|
||
| ^1B1g | 2 | 0.8956996 | 24.37322 | 196583.329 | 96.22 |
|
||
| ^1B1g | 3 | 1.1192673 | 30.45681 | 245650.771 | 8.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8785227 | 23.90582 | 192813.444 | 98.94 |
|
||
| ^3B1g | 2 | 0.8971158 | 24.41176 | 196894.156 | 98.84 |
|
||
| ^3B1g | 3 | 1.1035049 | 30.02789 | 242191.319 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6887944 | 18.74305 | 151172.902 | 96.55 |
|
||
| ^1B1u | 2 | 0.7084695 | 19.27844 | 155491.088 | 95.36 |
|
||
| ^1B1u | 3 | 0.7376975 | 20.07377 | 161905.888 | 94.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6056782 | 16.48134 | 132931.009 | 99.39 |
|
||
| ^3B1u | 2 | 0.6474243 | 17.61731 | 142093.219 | 99.35 |
|
||
| ^3B1u | 3 | 0.6686169 | 18.19399 | 146744.450 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5484818 | 14.92495 | 120377.851 | 95.13 |
|
||
| ^1B2g | 2 | 0.7572791 | 20.60661 | 166203.548 | 95.04 |
|
||
| ^1B2g | 3 | 0.9163337 | 24.93471 | 201112.003 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4942510 | 13.44925 | 108475.564 | 98.95 |
|
||
| ^3B2g | 2 | 0.7481872 | 20.35921 | 164208.098 | 98.65 |
|
||
| ^3B2g | 3 | 0.9068577 | 24.67685 | 199032.249 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5484818 | 14.92495 | 120377.851 | 95.13 |
|
||
| ^1B3g | 2 | 0.7572791 | 20.60661 | 166203.548 | 95.04 |
|
||
| ^1B3g | 3 | 0.9163337 | 24.93471 | 201112.003 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4942510 | 13.44925 | 108475.564 | 98.95 |
|
||
| ^3B3g | 2 | 0.7481872 | 20.35921 | 164208.098 | 98.65 |
|
||
| ^3B3g | 3 | 0.9068577 | 24.67685 | 199032.249 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6812180 | 18.53688 | 149510.060 | 97.52 |
|
||
| ^1Au | 2 | 0.6887944 | 18.74305 | 151172.902 | 96.55 |
|
||
| ^1Au | 3 | 1.1740681 | 31.94802 | 257678.155 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6474247 | 17.61732 | 142093.288 | 99.35 |
|
||
| ^3Au | 2 | 0.6771504 | 18.42620 | 148617.330 | 98.97 |
|
||
| ^3Au | 3 | 1.1173959 | 30.40589 | 245240.043 | 23.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.0692754614
|
||
2 ^1Ag -108.0311478929
|
||
3 ^1Ag -107.9753513680
|
||
1 ^3Ag -108.1418337053
|
||
2 ^3Ag -108.0760602887
|
||
3 ^3Ag -107.9806123322
|
||
1 ^1B3u -108.1883491838
|
||
2 ^1B3u -108.0585853934
|
||
3 ^1B3u -107.9337998889
|
||
1 ^3B3u -108.2826621749
|
||
2 ^3B3u -108.0769196031
|
||
3 ^3B3u -107.9484321429
|
||
1 ^1B2u -108.1883491838
|
||
2 ^1B2u -108.0585853934
|
||
3 ^1B2u -107.9337998889
|
||
1 ^3B2u -108.2826621749
|
||
2 ^3B2u -108.0769196031
|
||
3 ^3B2u -107.9484321429
|
||
1 ^1B1g -107.9039628241
|
||
2 ^1B1g -107.9007967575
|
||
3 ^1B1g -107.6772290386
|
||
1 ^3B1g -107.9179736170
|
||
2 ^3B1g -107.8993805242
|
||
3 ^3B1g -107.6929914605
|
||
1 ^1B1u -108.1077018860
|
||
2 ^1B1u -108.0880267846
|
||
3 ^1B1u -108.0587988044
|
||
1 ^3B1u -108.1908180690
|
||
2 ^3B1u -108.1490719705
|
||
3 ^3B1u -108.1278793984
|
||
1 ^1B2g -108.2480144676
|
||
2 ^1B2g -108.0392172241
|
||
3 ^1B2g -107.8801626015
|
||
1 ^3B2g -108.3022452765
|
||
2 ^3B2g -108.0483091663
|
||
3 ^3B2g -107.8896386565
|
||
1 ^1B3g -108.2480144676
|
||
2 ^1B3g -108.0392172241
|
||
3 ^1B3g -107.8801626015
|
||
1 ^3B3g -108.3022452765
|
||
2 ^3B3g -108.0483091663
|
||
3 ^3B3g -107.8896386565
|
||
1 ^1Au -108.1152783529
|
||
2 ^1Au -108.1077018860
|
||
3 ^1Au -107.6224282434
|
||
1 ^3Au -108.1490716561
|
||
2 ^3Au -108.1193459332
|
||
3 ^3Au -107.6791004546
|
||
|
||
|
||
Total SCF energy: -108.4699746203
|
||
Total RSTAR energy: -108.7964963171
|
||
Total CC3 energy: -108.8070883873
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7250328 | 19.72914 | 159126.296 | 93.69 |
|
||
| ^1Ag | 2 | 0.7638301 | 20.78487 | 167641.319 | 94.82 |
|
||
| ^1Ag | 3 | 0.8189421 | 22.28455 | 179737.013 | 92.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6533051 | 17.77734 | 143383.890 | 98.86 |
|
||
| ^3Ag | 2 | 0.7197691 | 19.58591 | 157971.066 | 98.37 |
|
||
| ^3Ag | 3 | 0.8138721 | 22.14659 | 178624.283 | 97.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6071534 | 16.52149 | 133254.776 | 93.04 |
|
||
| ^1B3u | 2 | 0.7365268 | 20.04191 | 161648.949 | 94.00 |
|
||
| ^1B3u | 3 | 0.8581677 | 23.35193 | 188346.039 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5140288 | 13.98744 | 112816.289 | 98.70 |
|
||
| ^3B3u | 2 | 0.7188606 | 19.56119 | 157771.665 | 98.35 |
|
||
| ^3B3u | 3 | 0.8443041 | 22.97468 | 185303.330 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6071534 | 16.52149 | 133254.776 | 93.04 |
|
||
| ^1B2u | 2 | 0.7365268 | 20.04191 | 161648.949 | 94.00 |
|
||
| ^1B2u | 3 | 0.8581677 | 23.35193 | 188346.039 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5140288 | 13.98744 | 112816.289 | 98.70 |
|
||
| ^3B2u | 2 | 0.7188606 | 19.56119 | 157771.665 | 98.35 |
|
||
| ^3B2u | 3 | 0.8443041 | 22.97468 | 185303.330 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8886023 | 24.18010 | 195025.669 | 95.40 |
|
||
| ^1B1g | 2 | 0.8917903 | 24.26685 | 195725.346 | 95.35 |
|
||
| ^1B1g | 3 | 1.0279930 | 27.97311 | 225618.372 | 2.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8750970 | 23.81260 | 192061.592 | 98.69 |
|
||
| ^3B1g | 2 | 0.8932985 | 24.30789 | 196056.361 | 98.55 |
|
||
| ^3B1g | 3 | 1.0074139 | 27.41313 | 221101.798 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6855179 | 18.65389 | 150453.797 | 95.89 |
|
||
| ^1B1u | 2 | 0.7067546 | 19.23177 | 155114.704 | 94.49 |
|
||
| ^1B1u | 3 | 0.7355370 | 20.01498 | 161431.713 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6053687 | 16.47292 | 132863.077 | 99.31 |
|
||
| ^3B1u | 2 | 0.6463195 | 17.58725 | 141850.739 | 99.26 |
|
||
| ^3B1u | 3 | 0.6673265 | 18.15888 | 146461.237 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5475592 | 14.89984 | 120175.362 | 94.13 |
|
||
| ^1B2g | 2 | 0.7570373 | 20.60003 | 166150.470 | 93.87 |
|
||
| ^1B2g | 3 | 0.9112415 | 24.79614 | 199994.398 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4934241 | 13.42675 | 108294.074 | 98.75 |
|
||
| ^3B2g | 2 | 0.7483316 | 20.36314 | 164239.804 | 98.34 |
|
||
| ^3B2g | 3 | 0.9024592 | 24.55716 | 198066.903 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5475592 | 14.89984 | 120175.362 | 94.13 |
|
||
| ^1B3g | 2 | 0.7570373 | 20.60003 | 166150.470 | 93.87 |
|
||
| ^1B3g | 3 | 0.9112415 | 24.79614 | 199994.398 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4934241 | 13.42675 | 108294.074 | 98.75 |
|
||
| ^3B3g | 2 | 0.7483316 | 20.36314 | 164239.804 | 98.34 |
|
||
| ^3B3g | 3 | 0.9024592 | 24.55716 | 198066.903 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6789487 | 18.47513 | 149012.014 | 97.22 |
|
||
| ^1Au | 2 | 0.6855165 | 18.65385 | 150453.481 | 95.89 |
|
||
| ^1Au | 3 | 1.1671054 | 31.75855 | 256150.020 | 91.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6463166 | 17.58717 | 141850.103 | 99.26 |
|
||
| ^3Au | 2 | 0.6736794 | 18.33175 | 147855.526 | 98.75 |
|
||
| ^3Au | 3 | 1.0281424 | 27.97718 | 225651.174 | 7.69 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.0820556285
|
||
2 ^1Ag -108.0432583273
|
||
3 ^1Ag -107.9881462917
|
||
1 ^3Ag -108.1537833089
|
||
2 ^3Ag -108.0873192447
|
||
3 ^3Ag -107.9932162612
|
||
1 ^1B3u -108.1999349475
|
||
2 ^1B3u -108.0705615743
|
||
3 ^1B3u -107.9489206811
|
||
1 ^3B3u -108.2930595492
|
||
2 ^3B3u -108.0882277798
|
||
3 ^3B3u -107.9627842859
|
||
1 ^1B2u -108.1999349475
|
||
2 ^1B2u -108.0705615743
|
||
3 ^1B2u -107.9489206811
|
||
1 ^3B2u -108.2930595492
|
||
2 ^3B2u -108.0882277798
|
||
3 ^3B2u -107.9627842859
|
||
1 ^1B1g -107.9184860482
|
||
2 ^1B1g -107.9152980849
|
||
3 ^1B1g -107.7790954365
|
||
1 ^3B1g -107.9319913775
|
||
2 ^3B1g -107.9137898717
|
||
3 ^3B1g -107.7996744615
|
||
1 ^1B1u -108.1215704401
|
||
2 ^1B1u -108.1003337887
|
||
3 ^1B1u -108.0715513751
|
||
1 ^3B1u -108.2017196589
|
||
2 ^3B1u -108.1607688601
|
||
3 ^3B1u -108.1397618827
|
||
1 ^1B2g -108.2595291435
|
||
2 ^1B2g -108.0500511348
|
||
3 ^1B2g -107.8958468528
|
||
1 ^3B2g -108.3136642737
|
||
2 ^3B2g -108.0587567712
|
||
3 ^3B2g -107.9046291656
|
||
1 ^1B3g -108.2595291435
|
||
2 ^1B3g -108.0500511348
|
||
3 ^1B3g -107.8958468528
|
||
1 ^3B3g -108.3136642737
|
||
2 ^3B3g -108.0587567712
|
||
3 ^3B3g -107.9046291656
|
||
1 ^1Au -108.1281396864
|
||
2 ^1Au -108.1215718817
|
||
3 ^1Au -107.6399830105
|
||
1 ^3Au -108.1607717545
|
||
2 ^3Au -108.1334090373
|
||
3 ^3Au -107.7789459811
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 4763.735 1022.202
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:56 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 19 minutes 24 seconds
|
||
Total wall time used in DALTON: 17 minutes 2 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:56 2019
|
||
Host name : nazare020.cluster
|