18276 lines
840 KiB
Plaintext
18276 lines
840 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 08:25:57 2019
|
||
Host name : nazare089.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
|
||
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
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 1.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 0.95000000 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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.077874 0.000000 1.000000 0.000000
|
||
IC 7.077874 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 71402.65 MHz ( 2.381736 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.789473684211 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 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
|
||
-15.723382 -1.394222 -0.453891
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.705435 -0.804733 -0.195938
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.350380
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.350380
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:57 2019
|
||
Host name : nazare089.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.535106424 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006056
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.921083552 4.94D-01 -3.86D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990024
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.933310145 9.75D-02 -1.22D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.996221
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.934025310 1.68D-02 -7.15D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995763
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.934048038 1.48D-03 -2.27D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995865
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.934048210 1.06D-04 -1.72D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995860
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.934048211 1.19D-05 -6.43D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995861
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.934048211 1.39D-06 -1.46D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995861
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.934048211 3.04D-07 -2.56D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.934048210780 3.04D-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 -15.65915438 -1.54043959 -0.63374742 0.77736563 0.88538805
|
||
1.72924840 2.85983542 3.87265057
|
||
|
||
2 B3u -0.65130150 0.84232558 1.98666836
|
||
|
||
3 B2u -0.65130150 0.84232558 1.98666836
|
||
|
||
4 B1g 1.72924840
|
||
|
||
5 B1u -15.65288015 -0.74344514 0.61462839 1.23890857 1.71808840
|
||
2.36622803 3.57100464 4.32085940
|
||
|
||
6 B2g 0.22701723 1.07528583 3.10169225
|
||
|
||
7 B3g 0.22701723 1.07528583 3.10169225
|
||
|
||
8 Au 2.36622803
|
||
|
||
E(LUMO) : 0.22701723 au (symmetry 6)
|
||
- E(HOMO) : -0.63374742 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.86076465 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.028 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.934048210780
|
||
@ Nuclear repulsion: 25.789473684211
|
||
@ Electronic energy: -134.723521894991
|
||
|
||
@ Final gradient norm: 0.000000303810
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:57 2019
|
||
Host name : nazare089.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 0.7069 -0.0198 -0.0085 0.2395 -0.3388 -0.0000 0.3483
|
||
2 N :s 0.0039 0.6556 0.1962 0.9021 -1.4663 -0.0000 0.7677
|
||
3 N :s -0.0001 -0.2119 0.2427 -0.8133 1.9592 0.0000 -1.0436
|
||
4 N :pz -0.0027 -0.3528 0.6665 -0.5071 -0.5677 -0.0000 -0.4357
|
||
5 N :pz 0.0017 0.1330 -0.1063 1.2084 0.6210 -0.0000 0.8425
|
||
6 N :dxx -0.0010 -0.0072 0.0042 0.0338 -0.1023 -0.3189 0.4149
|
||
7 N :dyy -0.0010 -0.0072 0.0042 0.0338 -0.1023 0.3189 0.4149
|
||
8 N :dzz -0.0003 0.0197 -0.0183 0.0749 -0.1273 0.0000 -0.3380
|
||
|
||
Orbital 8
|
||
1 N :s 0.4327
|
||
2 N :s 2.8271
|
||
3 N :s -0.8576
|
||
4 N :pz -0.1886
|
||
5 N :pz 0.1962
|
||
6 N :dxx -0.4366
|
||
7 N :dyy -0.4366
|
||
8 N :dzz -0.7163
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6414 -0.9017 0.4897
|
||
2 N :px -0.0618 1.0339 -0.3171
|
||
3 N :dxz -0.0497 0.1030 0.6002
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6414 -0.9017 0.4897
|
||
2 N :py -0.0618 1.0339 -0.3171
|
||
3 N :dyz -0.0497 0.1030 0.6002
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6379
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7084 -0.0013 0.0150 0.3690 -0.6017 0.0000 0.4651
|
||
2 N :s 0.0056 0.6225 -0.3405 1.1509 -2.5560 0.0000 1.8803
|
||
3 N :s -0.0027 0.0678 -4.8705 -4.6724 9.0911 -0.0000 1.8469
|
||
4 N :pz -0.0040 0.3444 -0.0081 0.8911 0.4449 -0.0000 -2.0519
|
||
5 N :pz 0.0022 -0.0339 3.0198 0.8295 -3.4244 0.0000 -0.4849
|
||
6 N :dxx -0.0008 0.0030 0.0097 0.0253 -0.1800 0.4026 -0.3065
|
||
7 N :dyy -0.0008 0.0030 0.0097 0.0253 -0.1800 -0.4026 -0.3065
|
||
8 N :dzz 0.0003 -0.0088 -0.0508 0.2234 0.1162 0.0000 0.7221
|
||
|
||
Orbital 8
|
||
1 N :s -0.2509
|
||
2 N :s 0.6551
|
||
3 N :s 4.5698
|
||
4 N :pz 0.7462
|
||
5 N :pz -1.8705
|
||
6 N :dxx -0.6492
|
||
7 N :dyy -0.6492
|
||
8 N :dzz -0.7219
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6110 1.0891 -0.5962
|
||
2 N :px 0.4877 -1.7241 -0.2486
|
||
3 N :dxz 0.0118 0.1100 1.2119
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6110 1.0891 -0.5962
|
||
2 N :py 0.4877 -1.7241 -0.2486
|
||
3 N :dyz 0.0118 0.1100 1.2119
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8052
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:57 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2262756118162912
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2262005533125091
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2291804332311358
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2295035284445106
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2294902005409796
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2294909317298846
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2294910680826945
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2294910582992173
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.229491058299
|
||
Final 2-norm of the CC vector function: 2.43080237D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
|
||
Total MP2 energy: -109.2262756118
|
||
|
||
Total CC2 energy: -109.2294910583
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9541744185 25.9644067040
|
||
2 0.9938700814 27.0445806403
|
||
3 1.0767524608 29.2999249099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.275316639842146
|
||
@@ 1 2 -108.235620976879304
|
||
@@ 1 3 -108.152738597495897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9245 %
|
||
|
||
Double Excitation Contribution : 5.0755 %
|
||
|
||
||T1||/||T2|| : 4.3246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.932649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.048282 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.103233 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.103238 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7271 %
|
||
|
||
Double Excitation Contribution : 4.2729 %
|
||
|
||
||T1||/||T2|| : 4.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.936829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.045988 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.054038 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.054037 |
|
||
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | 0.045147 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093516 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.195680
|
||
|
||
Printed all double excitations greater than 0.041342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9323 %
|
||
|
||
Double Excitation Contribution : 5.0677 %
|
||
|
||
||T1||/||T2|| : 4.3281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.892459 |
|
||
| 2 2 | 1 1 | 16 | | 0.259643 |
|
||
| 3 3 | 1 1 | 18 | | 0.259574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.046060 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.046055 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | -0.090552 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | -0.090549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194866
|
||
|
||
Printed all double excitations greater than 0.045023
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8794327859 23.9305834235
|
||
2 0.9636685682 26.2227556595
|
||
3 1.0055315267 27.3619047082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.350058272418025
|
||
@@ 1 2 -108.265822490132194
|
||
@@ 1 3 -108.223959531602972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.5307 %
|
||
|
||
||T1||/||T2|| : 11.5768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.402196 |
|
||
| 1 1 | 2 3 | 12 | | 0.318574 |
|
||
| 5 5 | 1 2 | 26 | | 0.836368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.018982 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029809 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.018982 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4274 % / 0.8488 %
|
||
|
||
||T1||/||T2|| : 8.7954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.846501 |
|
||
| 1 1 | 2 3 | 12 | | -0.351249 |
|
||
| 2 2 | 1 1 | 16 | | -0.218352 |
|
||
| 3 3 | 1 1 | 18 | | -0.218357 |
|
||
| 5 5 | 1 2 | 26 | | -0.207126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.032944 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.032944 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041247 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.022594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8340 % / 1.3865 %
|
||
|
||
||T1||/||T2|| : 6.6359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.323811 |
|
||
| 1 1 | 2 3 | 12 | | -0.644950 |
|
||
| 2 2 | 1 1 | 16 | | -0.341350 |
|
||
| 3 3 | 1 1 | 18 | | -0.341382 |
|
||
| 5 5 | 1 2 | 26 | | 0.460920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.041503 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.048532 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.041501 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.048539 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.039254 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.039255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
|
||
Printed all double excitations greater than 0.029803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5602820270 15.2460495027
|
||
2 1.0039784060 27.3196421437
|
||
3 1.0728385111 29.1934209218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.669209031296631
|
||
@@ 2 2 -108.225512652315587
|
||
@@ 2 3 -108.156652547160391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3611 %
|
||
|
||
Double Excitation Contribution : 5.6389 %
|
||
|
||
||T1||/||T2|| : 4.0907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.962941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.138548 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.109758 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.051046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194279
|
||
|
||
Printed all double excitations greater than 0.047493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6925 %
|
||
|
||
Double Excitation Contribution : 4.3075 %
|
||
|
||
||T1||/||T2|| : 4.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.974943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.061614 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.049892 |
|
||
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.046469 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.083793 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.084494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195645
|
||
|
||
Printed all double excitations greater than 0.041509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0975 %
|
||
|
||
Double Excitation Contribution : 1.9025 %
|
||
|
||
||T1||/||T2|| : 7.1807
|
||
|
||
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 | 7 | | 0.979415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.051430 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.035593 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.028754 |
|
||
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.027745 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.035638 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.033961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
Printed all double excitations greater than 0.027586
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4542384689 12.3604575001
|
||
2 0.9789817444 26.6394483807
|
||
3 1.0330145250 28.1097551352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.775252589402882
|
||
@@ 2 2 -108.250509313925335
|
||
@@ 2 3 -108.196476533262512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3062 % / 0.8754 %
|
||
|
||
||T1||/||T2|| : 9.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.983789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.035996 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.036033 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049446 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.024222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3932 % / 0.8795 %
|
||
|
||
||T1||/||T2|| : 8.8074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.962022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.032889 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.028114 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.026496 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039378 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.3866 %
|
||
|
||
||T1||/||T2|| : 14.0689
|
||
|
||
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 | 7 | | 0.959153 |
|
||
| 1 2 | 2 1 | 8 | | -0.199827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.017049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5602820270 15.2460495027
|
||
2 1.0039784060 27.3196421437
|
||
3 1.0728385111 29.1934209218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.669209031296631
|
||
@@ 3 2 -108.225512652315558
|
||
@@ 3 3 -108.156652547160391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3611 %
|
||
|
||
Double Excitation Contribution : 5.6389 %
|
||
|
||
||T1||/||T2|| : 4.0907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.962941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.109758 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138548 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.051046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194279
|
||
|
||
Printed all double excitations greater than 0.047493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6925 %
|
||
|
||
Double Excitation Contribution : 4.3075 %
|
||
|
||
||T1||/||T2|| : 4.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.974943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.049892 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.061614 |
|
||
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.046469 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.084494 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.083793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195645
|
||
|
||
Printed all double excitations greater than 0.041509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0975 %
|
||
|
||
Double Excitation Contribution : 1.9025 %
|
||
|
||
||T1||/||T2|| : 7.1807
|
||
|
||
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 | 8 | | 0.979415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.051430 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.028754 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.035593 |
|
||
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.027745 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.033961 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.035638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
Printed all double excitations greater than 0.027586
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4542384689 12.3604575001
|
||
2 0.9789817444 26.6394483807
|
||
3 1.0330145250 28.1097551352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.775252589402896
|
||
@@ 3 2 -108.250509313925320
|
||
@@ 3 3 -108.196476533262512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3062 % / 0.8754 %
|
||
|
||
||T1||/||T2|| : 9.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.983789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049446 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.035996 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.024222 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.036033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3932 % / 0.8795 %
|
||
|
||
||T1||/||T2|| : 8.8074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.962022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.032889 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.028114 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.026496 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039412 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.3866 %
|
||
|
||
||T1||/||T2|| : 14.0689
|
||
|
||
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 | 8 | | 0.959153 |
|
||
| 1 3 | 2 1 | 9 | | -0.199827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.017049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no.739
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0804396451 29.4002582992
|
||
2 1.0835081756 29.4837572609
|
||
3 1.7027470619 46.3341045130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.149051413173424
|
||
@@ 4 2 -108.145982882698348
|
||
@@ 4 3 -107.526743996427030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1133 %
|
||
|
||
Double Excitation Contribution : 2.8867 %
|
||
|
||
||T1||/||T2|| : 5.8001
|
||
|
||
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 | 6 | | 0.696724 |
|
||
| 3 2 | 1 1 | 4 | | 0.696724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.042479 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.051052 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.051052 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.042479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197092
|
||
|
||
Printed all double excitations greater than 0.033981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3821 %
|
||
|
||
Double Excitation Contribution : 2.6179 %
|
||
|
||
||T1||/||T2|| : 6.0991
|
||
|
||
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 | 6 | | -0.697717 |
|
||
| 3 2 | 1 1 | 4 | | 0.697717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.042574 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.045598 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.045598 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.042574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.197365
|
||
|
||
Printed all double excitations greater than 0.032360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2771 %
|
||
|
||
Double Excitation Contribution : 87.7229 %
|
||
|
||
||T1||/||T2|| : 0.3741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.350069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.934004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.070077
|
||
|
||
Printed all double excitations greater than 0.187321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0575526211 28.7774706958
|
||
2 1.0838606673 29.4933490492
|
||
3 1.7215292951 46.8451950778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.171938437169885
|
||
@@ 4 2 -108.145630390955091
|
||
@@ 4 3 -107.507961763193492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.5723 %
|
||
|
||
||T1||/||T2|| : 11.9021
|
||
|
||
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 | 6 | | 0.704544 |
|
||
| 3 2 | 1 1 | 4 | | 0.704544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.018348 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.022611 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.022611 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.018348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.6777 %
|
||
|
||
||T1||/||T2|| : 11.0505
|
||
|
||
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 | 6 | | -0.704158 |
|
||
| 3 2 | 1 1 | 4 | | 0.704158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.018675 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.025824 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.025824 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.018675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4807931306 13.0830466010
|
||
2 0.6904422030 18.7878880612
|
||
3 0.8457339789 23.0135922403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.748697927745326
|
||
@@ 5 2 -108.539048855275723
|
||
@@ 5 3 -108.383757079362184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2052 %
|
||
|
||
Double Excitation Contribution : 1.7948 %
|
||
|
||
||T1||/||T2|| : 7.3970
|
||
|
||
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 | 19 | | -0.695713 |
|
||
| 7 3 | 1 1 | 22 | | 0.695713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.030286 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.031370 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.031370 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030286 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.028689 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.035876 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.028689 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.035876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198197
|
||
|
||
Printed all double excitations greater than 0.026794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9031 %
|
||
|
||
Double Excitation Contribution : 2.0969 %
|
||
|
||
||T1||/||T2|| : 6.8329
|
||
|
||
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 | 19 | | 0.678046 |
|
||
| 7 3 | 1 1 | 22 | | 0.678046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030166 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.031341 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.031341 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030166 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.032042 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.037235 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.032042 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.037235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.197892
|
||
|
||
Printed all double excitations greater than 0.028962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6337 %
|
||
|
||
Double Excitation Contribution : 4.3663 %
|
||
|
||
||T1||/||T2|| : 4.6800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.973913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.055515 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.048811 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089919 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195585
|
||
|
||
Printed all double excitations greater than 0.041791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3776868053 10.2773807713
|
||
2 0.4221433232 11.4871041585
|
||
3 0.7988685077 21.7383178951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.851804252954722
|
||
@@ 5 2 -108.807347735125717
|
||
@@ 5 3 -108.430622550640422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 0.2645 %
|
||
|
||
||T1||/||T2|| : 16.0325
|
||
|
||
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 | 19 | | 0.694316 |
|
||
| 7 3 | 1 1 | 22 | | 0.694316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004420 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004903 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004420 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004903 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003337 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003337 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004031 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003385 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.002765 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004829 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011479 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004212 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009748 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004474 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002519 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005485 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003109 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.002808 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003271 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003383 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004612 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006626 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003422 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003266 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004031 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003385 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.002765 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004829 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.002519 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003271 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003383 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004612 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006626 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010377 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009748 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003634 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003266 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003422 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009867 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004474 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011479 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004212 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005485 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003109 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002808 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004576 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004221 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004576 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004221 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002868 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009047 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002902 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009047 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004585 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003331 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002949 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003887 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003941 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002567 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004426 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005368 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005368 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005795 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002991 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.002805 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003959 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003343 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004338 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004138 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.006698 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002981 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003105 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002820 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008504 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008504 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002786 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003019 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002820 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007898 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003833 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009047 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002868 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009047 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002902 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004585 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003331 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002949 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005368 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003887 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003941 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002567 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004426 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005368 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002820 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005795 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002805 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004138 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006698 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003343 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004338 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003105 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003959 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008504 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002981 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002991 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002820 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007898 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008504 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002786 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003019 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003833 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003385 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003385 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010377 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003634 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.002490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.3054 %
|
||
|
||
||T1||/||T2|| : 15.6365
|
||
|
||
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 | 19 | | -0.697077 |
|
||
| 7 3 | 1 1 | 22 | | 0.697077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004222 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005100 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004222 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005100 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003326 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003326 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004101 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003665 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003152 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004970 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011683 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.004241 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011671 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003329 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002649 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005165 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003443 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.002814 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003376 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003488 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004873 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006568 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003504 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.012188 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004141 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002693 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004101 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003665 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003152 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004970 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.002649 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003376 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003488 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004873 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006568 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.012188 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002693 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009183 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003561 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004141 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003504 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005586 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011671 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011683 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004241 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003329 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005165 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003443 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002814 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004385 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004186 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004385 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004186 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002996 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009101 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002994 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004421 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004785 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003467 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002988 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003952 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004013 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002649 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004489 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005215 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005892 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.002988 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.002820 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004265 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003775 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003253 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004198 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003127 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004734 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004087 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007585 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003360 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002949 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002653 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003745 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008209 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.002841 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003034 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002867 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003874 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.002577 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003779 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004421 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002996 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009101 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002994 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004785 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003467 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002988 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003952 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004013 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002649 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004489 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005215 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002867 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004265 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005892 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | 0.002729 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003775 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002820 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003253 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003874 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.002577 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004087 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007585 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003127 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004734 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002949 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004198 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003360 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002988 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002653 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003745 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008209 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002841 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003034 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003779 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004461 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004836 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002838 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002623 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004006 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004593 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004461 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004836 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002838 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002623 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009183 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003561 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005586 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004006 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199592
|
||
|
||
|
||
Printed all double excitations greater than 0.002553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3753 % / 0.7972 %
|
||
|
||
||T1||/||T2|| : 9.1807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.969274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040258 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040258 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.027396 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.027396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4097753497 11.1505544793
|
||
2 0.9491465252 25.8275907684
|
||
3 1.1003391951 29.9417525995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.819715708642562
|
||
@@ 6 2 -108.280344533113620
|
||
@@ 6 3 -108.129151863186195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0565 %
|
||
|
||
Double Excitation Contribution : 3.9435 %
|
||
|
||
||T1||/||T2|| : 4.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.971019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054117 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.110431 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196017
|
||
|
||
Printed all double excitations greater than 0.039717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0635 %
|
||
|
||
Double Excitation Contribution : 2.9365 %
|
||
|
||
||T1||/||T2|| : 5.7492
|
||
|
||
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 | 10 | | 0.980995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.037534 |
|
||
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.045751 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.040720 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.044252 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.044498 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.042160 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.059905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
Printed all double excitations greater than 0.034273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7000 %
|
||
|
||
Double Excitation Contribution : 5.3000 %
|
||
|
||
||T1||/||T2|| : 4.2270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.952150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | 0.057829 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.093497 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.056455 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092322 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194628
|
||
|
||
Printed all double excitations greater than 0.046044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3538863318 9.6297369424
|
||
2 0.9224779688 25.1019024340
|
||
3 1.0815850957 29.4314275943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.875604726458661
|
||
@@ 6 2 -108.307013089508175
|
||
@@ 6 3 -108.147905962619063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 0.6802 %
|
||
|
||
||T1||/||T2|| : 10.1347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.985114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030818 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042370 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 0.5882 %
|
||
|
||
||T1||/||T2|| : 11.1473
|
||
|
||
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 | 10 | | 0.975271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.019158 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.021261 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.023537 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.020200 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.018664 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.020330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3664 % / 0.9293 %
|
||
|
||
||T1||/||T2|| : 8.7277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.953354 |
|
||
| 6 1 | 2 3 | 8 | | -0.249482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.033835 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.039817 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.028738 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.041021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4097753497 11.1505544793
|
||
2 0.9491465252 25.8275907684
|
||
3 1.1003391951 29.9417525995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.819715708642548
|
||
@@ 7 2 -108.280344533113620
|
||
@@ 7 3 -108.129151863186166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0565 %
|
||
|
||
Double Excitation Contribution : 3.9435 %
|
||
|
||
||T1||/||T2|| : 4.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.971019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054117 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.110431 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196017
|
||
|
||
Printed all double excitations greater than 0.039717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0635 %
|
||
|
||
Double Excitation Contribution : 2.9365 %
|
||
|
||
||T1||/||T2|| : 5.7492
|
||
|
||
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 | 11 | | 0.980995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.037534 |
|
||
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.045751 |
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.040720 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.044252 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.042160 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.044498 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.059905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
Printed all double excitations greater than 0.034273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7000 %
|
||
|
||
Double Excitation Contribution : 5.3000 %
|
||
|
||
||T1||/||T2|| : 4.2270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.952150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.093497 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.056455 |
|
||
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | 0.057829 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092322 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194628
|
||
|
||
Printed all double excitations greater than 0.046044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3538863318 9.6297369424
|
||
2 0.9224779688 25.1019024340
|
||
3 1.0815850957 29.4314275943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.875604726458647
|
||
@@ 7 2 -108.307013089508189
|
||
@@ 7 3 -108.147905962619035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 0.6802 %
|
||
|
||
||T1||/||T2|| : 10.1347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.985114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030818 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030729 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 0.5882 %
|
||
|
||
||T1||/||T2|| : 11.1473
|
||
|
||
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 | 11 | | 0.975271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.019158 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.021261 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.020330 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.020200 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.023537 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.018664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3664 % / 0.9293 %
|
||
|
||
||T1||/||T2|| : 8.7277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.953354 |
|
||
| 7 1 | 2 3 | 8 | | -0.249482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.033835 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.039817 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.028738 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.041021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4624085052 12.5827754973
|
||
2 0.4807930348 13.0830439955
|
||
3 1.2894303670 35.0871851274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.767082553084862
|
||
@@ 8 2 -108.748698023497454
|
||
@@ 8 3 -107.940060691336299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5771 %
|
||
|
||
Double Excitation Contribution : 1.4229 %
|
||
|
||
||T1||/||T2|| : 8.3234
|
||
|
||
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 | 7 | | 0.695712 |
|
||
| 7 2 | 1 1 | 4 | | -0.695706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006578 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006578 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008331 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010256 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008330 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010255 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009734 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005310 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.013309 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.015665 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010281 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.019993 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009256 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011932 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007637 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.011098 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008526 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007637 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009732 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005309 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010278 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.019996 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.013312 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.015663 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009257 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.011099 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008526 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011931 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.008766 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008410 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.008766 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008410 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.018974 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005199 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.018973 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010012 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005045 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.006155 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.011254 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008042 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008207 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.005496 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009277 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.011254 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008500 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007603 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006380 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006380 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005712 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005142 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008499 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007603 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.017455 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.004879 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.005143 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.017455 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.005712 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007791 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005199 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.018973 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.018973 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010010 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005046 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.006155 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008042 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008206 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.005496 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009277 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.011254 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.011254 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.005712 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008499 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007603 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007603 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.005142 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008499 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.004879 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.017455 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006380 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006380 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005712 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005143 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.017455 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007791 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009733 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008542 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006891 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009257 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007156 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.010329 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013364 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005310 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006949 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.005349 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015983 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010609 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006917 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.005788 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011572 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011221 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.005046 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016816 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005310 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008542 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006890 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011574 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009733 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011220 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.010331 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006951 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.005349 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016816 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010610 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006917 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.005789 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.005046 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009256 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015983 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007157 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
Printed all double excitations greater than 0.004771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2051 %
|
||
|
||
Double Excitation Contribution : 1.7949 %
|
||
|
||
||T1||/||T2|| : 7.3969
|
||
|
||
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 | 7 | | 0.695712 |
|
||
| 7 2 | 1 1 | 4 | | 0.695714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.028687 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035882 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.028687 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.198197
|
||
|
||
Printed all double excitations greater than 0.026795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1199 %
|
||
|
||
Double Excitation Contribution : 4.8801 %
|
||
|
||
||T1||/||T2|| : 4.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.684965 |
|
||
| 7 2 | 2 1 | 5 | | 0.685033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.057899 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.069463 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.069469 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.057894 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.056333 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.047962 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.056330 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.047958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
Printed all double excitations greater than 0.044182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4221442477 11.4871293158
|
||
2 0.4594738774 12.5029202132
|
||
3 1.2727305165 34.6327590809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.807346810615201
|
||
@@ 8 2 -108.770017180869999
|
||
@@ 8 3 -107.956760541775779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.3054 %
|
||
|
||
||T1||/||T2|| : 15.6373
|
||
|
||
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 | 7 | | 0.697067 |
|
||
| 7 2 | 1 1 | 4 | | 0.697086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003326 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003325 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004222 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005101 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004221 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005101 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003667 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005996 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007208 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.006957 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008703 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004124 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003526 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.005775 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004119 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003526 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003667 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009182 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.006959 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005586 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008703 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005995 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007208 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.005776 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003561 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004119 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004123 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004385 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004187 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004384 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004187 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009102 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.002995 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004421 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002994 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004783 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003467 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002987 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005215 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003951 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004014 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002648 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004489 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005893 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002988 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.002821 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003253 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.002867 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.003876 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.002578 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004265 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003776 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004198 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004006 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003126 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004733 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004086 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.007585 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003359 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002949 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008209 |
|
||
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.002841 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003034 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002652 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003744 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003780 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.002995 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004421 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002994 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009102 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004782 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003467 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002987 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003952 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004014 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002648 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004490 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005215 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002652 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004265 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005893 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | -0.002729 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003775 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003745 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004087 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.007585 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003126 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004733 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002948 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008209 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003359 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002989 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.002821 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003253 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004197 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.002867 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.002578 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.003875 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004006 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003034 |
|
||
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.002841 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003779 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004461 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004837 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003985 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003390 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.004593 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003376 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003487 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003152 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.004968 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004872 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006567 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002837 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002623 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003327 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.002649 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006199 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005164 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003443 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.002815 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004100 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006422 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004040 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008273 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002837 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002623 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004100 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009182 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003988 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005585 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003389 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006424 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004460 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004836 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004039 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003153 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.004969 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003328 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.002649 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008273 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003561 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005164 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003443 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.002814 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004593 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006199 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003376 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003487 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004872 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199592
|
||
|
||
|
||
Printed all double excitations greater than 0.002553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1269 % / 0.4308 %
|
||
|
||
||T1||/||T2|| : 13.3531
|
||
|
||
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 | 7 | | 0.698686 |
|
||
| 7 2 | 1 1 | 4 | | -0.698639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017606 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 1.0028 %
|
||
|
||
||T1||/||T2|| : 9.0869
|
||
|
||
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 | 8 | | 0.694879 |
|
||
| 7 2 | 2 1 | 5 | | 0.694850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.023892 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.029654 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.029652 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.023894 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.022735 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.022740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021878
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2294910582992173
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2264280040136271
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2329077428001938
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2336581144914049
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2339326861502258
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2339699792539278
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2339721257822163
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2339730960773636
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2339730784593002
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2339730590552165
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2339730499867159
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.233973049987
|
||
Final 2-norm of the CC vector function: 2.48200818D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
|
||
Total RSTAR energy: -109.2294910583
|
||
|
||
Total CCSD energy: -109.2339730500
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.9036674129 24.5900411696
|
||
2 0.9087851061 24.7293006858
|
||
3 0.9576516167 26.0590260823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.330305637118997
|
||
@@ 1 2 -108.325187943906812
|
||
@@ 1 3 -108.276321433250985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8976 %
|
||
|
||
Double Excitation Contribution : 75.1024 %
|
||
|
||
||T1||/||T2|| : 0.5758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.474134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.259969 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.259969 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.448628 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.448629 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.290278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9202
|
||
|
||
Printed all single excitations greater than 0.099795
|
||
|
||
Printed all double excitations greater than 0.173323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4869 %
|
||
|
||
Double Excitation Contribution : 96.5131 %
|
||
|
||
||T1||/||T2|| : 0.1901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.086324 |
|
||
| 1 1 | 2 3 | 12 | | 0.095570 |
|
||
| 2 2 | 1 1 | 16 | | -0.090707 |
|
||
| 3 3 | 1 1 | 18 | | -0.090701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.327313 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.327311 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.285632 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.285639 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.669790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9269
|
||
|
||
Printed all single excitations greater than 0.037347
|
||
|
||
Printed all double excitations greater than 0.196482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.4283 %
|
||
|
||
Double Excitation Contribution : 14.5717 %
|
||
|
||
||T1||/||T2|| : 2.4213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.297050 |
|
||
| 2 2 | 1 1 | 16 | | -0.202872 |
|
||
| 3 3 | 1 1 | 18 | | -0.202867 |
|
||
| 5 5 | 1 2 | 26 | | 0.823604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.091097 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.091096 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.138597 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.138597 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.173589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.184855
|
||
|
||
Printed all double excitations greater than 0.076346
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.8745329513 23.7972521418
|
||
2 0.9615852237 26.1660649725
|
||
3 1.0080254027 27.4297665258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.359440098696581
|
||
@@ 1 2 -108.272387826293425
|
||
@@ 1 3 -108.225947647302476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 1.0784 %
|
||
|
||
||T1||/||T2|| : 8.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.416534 |
|
||
| 1 1 | 2 3 | 12 | | 0.337241 |
|
||
| 5 5 | 1 2 | 26 | | 0.820017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033939 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033939 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.036900 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.036900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3587 % / 1.0824 %
|
||
|
||
||T1||/||T2|| : 8.2698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.802640 |
|
||
| 1 1 | 2 3 | 12 | | -0.420421 |
|
||
| 2 2 | 1 1 | 16 | | -0.250840 |
|
||
| 3 3 | 1 1 | 18 | | -0.250842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024727 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024727 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042384 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5986 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0787 % / 1.3227 %
|
||
|
||
||T1||/||T2|| : 6.3751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.390213 |
|
||
| 1 1 | 2 3 | 12 | | -0.272174 |
|
||
| 2 2 | 1 1 | 16 | | -0.536368 |
|
||
| 3 3 | 1 1 | 18 | | -0.536390 |
|
||
| 5 5 | 1 2 | 26 | | 0.408029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.036299 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.036299 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.077159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
|
||
Printed all double excitations greater than 0.030993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.5451198782 14.8334664460
|
||
2 0.9478924867 25.7934666447
|
||
3 0.9989001342 27.1814553395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.688853171792687
|
||
@@ 2 2 -108.286080563310605
|
||
@@ 2 3 -108.235072915771738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5826 %
|
||
|
||
Double Excitation Contribution : 11.4174 %
|
||
|
||
||T1||/||T2|| : 2.7854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.932424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.233990 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.134220 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.098422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.188237
|
||
|
||
Printed all double excitations greater than 0.067579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1703 %
|
||
|
||
Double Excitation Contribution : 84.8297 %
|
||
|
||
||T1||/||T2|| : 0.4229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.317433 |
|
||
| 6 5 | 1 2 | 16 | | 0.213721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.594670 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.627542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.077898
|
||
|
||
Printed all double excitations greater than 0.184206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.0952 %
|
||
|
||
Double Excitation Contribution : 25.9048 %
|
||
|
||
||T1||/||T2|| : 1.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.854818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.369098 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.242896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.172157
|
||
|
||
Printed all double excitations greater than 0.101793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.4488597611 12.2140954160
|
||
2 0.8685836186 23.6353625655
|
||
3 0.9471003677 25.7719119900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.785113288874470
|
||
@@ 2 2 -108.365389431338144
|
||
@@ 2 3 -108.286872682318545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 1.4394 %
|
||
|
||
||T1||/||T2|| : 7.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.980936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039436 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.033966 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.070723 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026179 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.034188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4499 %
|
||
|
||
Double Excitation Contribution (+/-): 16.3329 % / 76.2172 %
|
||
|
||
||T1||/||T2|| : 0.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.257030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.564572 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.390288 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.618450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.054589
|
||
|
||
|
||
Printed all double excitations greater than 0.192406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8603 %
|
||
|
||
Double Excitation Contribution (+/-): 35.4870 % / 59.6527 %
|
||
|
||
||T1||/||T2|| : 0.2260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.146701 |
|
||
| 6 5 | 1 2 | 16 | | 0.152610 |
|
||
| 6 5 | 2 2 | 17 | | 0.051044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.575895 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.567291 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.478194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.044092
|
||
|
||
|
||
Printed all double excitations greater than 0.195079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.5451198782 14.8334664460
|
||
2 0.9478924867 25.7934666447
|
||
3 0.9989001342 27.1814553395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.688853171792687
|
||
@@ 3 2 -108.286080563310605
|
||
@@ 3 3 -108.235072915771724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5826 %
|
||
|
||
Double Excitation Contribution : 11.4174 %
|
||
|
||
||T1||/||T2|| : 2.7854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.932424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.134220 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.233990 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.098422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.188237
|
||
|
||
Printed all double excitations greater than 0.067579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1703 %
|
||
|
||
Double Excitation Contribution : 84.8297 %
|
||
|
||
||T1||/||T2|| : 0.4229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.317433 |
|
||
| 7 5 | 1 2 | 16 | | 0.213721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.594670 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.627542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.077898
|
||
|
||
Printed all double excitations greater than 0.184206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.0952 %
|
||
|
||
Double Excitation Contribution : 25.9048 %
|
||
|
||
||T1||/||T2|| : 1.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.854818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.242896 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.369098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.172157
|
||
|
||
Printed all double excitations greater than 0.101793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.4488597611 12.2140954160
|
||
2 0.8685836186 23.6353625655
|
||
3 0.9471003677 25.7719119900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.785113288874484
|
||
@@ 3 2 -108.365389431338130
|
||
@@ 3 3 -108.286872682318545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 1.4394 %
|
||
|
||
||T1||/||T2|| : 7.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.980936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.070723 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039436 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026179 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.033966 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.034188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4499 %
|
||
|
||
Double Excitation Contribution (+/-): 16.3329 % / 76.2172 %
|
||
|
||
||T1||/||T2|| : 0.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.257030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.564572 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.390288 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.618450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.054589
|
||
|
||
|
||
Printed all double excitations greater than 0.192406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8603 %
|
||
|
||
Double Excitation Contribution (+/-): 35.4870 % / 59.6527 %
|
||
|
||
||T1||/||T2|| : 0.2260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.146701 |
|
||
| 7 5 | 1 2 | 16 | | 0.152610 |
|
||
| 7 5 | 2 2 | 17 | | 0.051044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.567291 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.575895 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.478194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.044092
|
||
|
||
|
||
Printed all double excitations greater than 0.195079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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 0.8866154587 24.1260338927
|
||
2 1.0300011233 28.0277563027
|
||
3 1.0489764214 28.5441004298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.347357591303592
|
||
@@ 4 2 -108.203971926689206
|
||
@@ 4 3 -108.184996628589715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3334 %
|
||
|
||
Double Excitation Contribution : 99.6666 %
|
||
|
||
||T1||/||T2|| : 0.0578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.050408 |
|
||
| 8 5 | 1 2 | 9 | | 0.027293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.450285 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.868696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.011549
|
||
|
||
Printed all double excitations greater than 0.199666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.7221 %
|
||
|
||
Double Excitation Contribution : 39.2779 %
|
||
|
||
||T1||/||T2|| : 1.2434
|
||
|
||
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 | 6 | | 0.549181 |
|
||
| 3 2 | 1 1 | 4 | | 0.549181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.321693 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.234346 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.321693 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.234346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.155849
|
||
|
||
Printed all double excitations greater than 0.125344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6197 %
|
||
|
||
Double Excitation Contribution : 21.3803 %
|
||
|
||
||T1||/||T2|| : 1.9176
|
||
|
||
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 | 6 | | -0.626197 |
|
||
| 3 2 | 1 1 | 4 | | 0.626197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.197825 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.197825 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.197825 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.197825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.177336
|
||
|
||
Printed all double excitations greater than 0.092478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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 0.8570704318 23.3220728154
|
||
2 0.9120954644 24.8193801192
|
||
3 0.9685632056 26.3559455196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.376902618161935
|
||
@@ 4 2 -108.321877585539667
|
||
@@ 4 3 -108.265409844374005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5837 % / 99.4158 %
|
||
|
||
||T1||/||T2|| : 0.0021
|
||
|
||
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 | 6 | | 0.000847 |
|
||
| 2 3 | 2 1 | 7 | | 0.001219 |
|
||
| 3 2 | 1 1 | 4 | | -0.000847 |
|
||
| 3 2 | 2 1 | 5 | | -0.001219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.442827 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.869586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.000420
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0713 % / 98.0744 %
|
||
|
||
||T1||/||T2|| : 0.1375
|
||
|
||
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 | 6 | | -0.095082 |
|
||
| 3 2 | 1 1 | 4 | | -0.095082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.499482 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.456935 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.499482 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.456935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.027235
|
||
|
||
|
||
Printed all double excitations greater than 0.198137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 90.7300 %
|
||
|
||
||T1||/||T2|| : 0.3156
|
||
|
||
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 | 6 | | 0.210315 |
|
||
| 3 2 | 1 1 | 4 | | -0.210315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.504553 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.409504 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.504553 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.409504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.060188
|
||
|
||
|
||
Printed all double excitations greater than 0.190729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.4714212929 12.8280259249
|
||
2 0.6914882830 18.8163533467
|
||
3 0.8476911145 23.0668486089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.762551757121784
|
||
@@ 5 2 -108.542484766938955
|
||
@@ 5 3 -108.386281935454278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8546 %
|
||
|
||
Double Excitation Contribution : 3.1454 %
|
||
|
||
||T1||/||T2|| : 5.5491
|
||
|
||
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 | 19 | | -0.690554 |
|
||
| 7 3 | 1 1 | 22 | | 0.690554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.038120 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037042 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037042 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.038120 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.040903 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064980 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040903 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196829
|
||
|
||
Printed all double excitations greater than 0.035471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0127 %
|
||
|
||
Double Excitation Contribution : 2.9873 %
|
||
|
||
||T1||/||T2|| : 5.6987
|
||
|
||
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 | 19 | | 0.672719 |
|
||
| 7 3 | 1 1 | 22 | | 0.672719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.044030 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057504 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.044030 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.196990
|
||
|
||
Printed all double excitations greater than 0.034567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2870 %
|
||
|
||
Double Excitation Contribution : 5.7130 %
|
||
|
||
||T1||/||T2|| : 4.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.963896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.074393 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.048438 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.048122 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087894 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087894 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.049396 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.049396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194203
|
||
|
||
Printed all double excitations greater than 0.047804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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 0.3660187449 9.9598766951
|
||
2 0.4148863153 11.2896309289
|
||
3 0.7951967685 21.6384047903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.867954305103694
|
||
@@ 5 2 -108.819086734692689
|
||
@@ 5 3 -108.438776281480969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1256 % / 0.3593 %
|
||
|
||
||T1||/||T2|| : 14.3268
|
||
|
||
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 | 19 | | 0.693699 |
|
||
| 7 3 | 1 1 | 22 | | 0.693699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.002890 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.002890 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004647 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005065 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004647 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005065 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.002869 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.002869 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003674 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003674 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003858 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003396 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004990 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010065 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007790 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006402 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004047 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003106 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003190 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003515 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005401 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008068 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003001 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003858 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003396 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004990 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003190 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003515 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005401 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008068 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010386 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007790 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003461 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003001 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010290 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010065 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006402 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004047 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003106 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005222 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004590 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005222 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004590 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003227 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010850 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003418 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010850 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002804 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002804 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005552 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003296 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003283 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004049 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003965 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003422 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004239 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004554 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002975 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005165 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007297 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003156 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007297 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005718 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002905 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.002801 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003030 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005624 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003973 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005160 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003015 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011234 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003576 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004332 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003432 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003164 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010639 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010639 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002787 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003164 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007913 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005142 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010850 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003227 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010850 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003418 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002804 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005552 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003296 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003283 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004049 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007297 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003965 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004239 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004554 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002975 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005165 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002804 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003422 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007297 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003156 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003030 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003164 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005718 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002801 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011234 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003973 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005160 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003432 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005624 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003015 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010639 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003576 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004332 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002905 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003164 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007913 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010639 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002787 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005142 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003396 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003396 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010386 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003461 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199515
|
||
|
||
|
||
Printed all double excitations greater than 0.002785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 0.4299 %
|
||
|
||
||T1||/||T2|| : 13.8825
|
||
|
||
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 | 19 | | -0.696427 |
|
||
| 7 3 | 1 1 | 22 | | 0.696427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004534 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005133 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004534 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005133 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003886 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003886 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004256 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003622 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005718 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.009903 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.003692 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013477 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003658 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003160 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006005 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004334 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003174 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003378 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003321 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005211 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008024 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002929 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013600 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004349 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003184 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004256 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003622 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005718 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003378 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003321 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005211 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008024 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003132 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013600 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003184 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006027 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.003692 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004349 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002929 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003815 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013477 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009903 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003658 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003160 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006005 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004334 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003174 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005058 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004432 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005058 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004432 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003242 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011073 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003479 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004568 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005495 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003485 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003599 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003924 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003609 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004364 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004639 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003037 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005140 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007233 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003180 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005601 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003028 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005209 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004453 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003967 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005777 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003550 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005404 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002990 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003264 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011816 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003626 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004424 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003163 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003016 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003730 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010426 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003377 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004125 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005057 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004568 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003242 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011073 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003479 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005495 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003485 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003599 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003924 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004364 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004639 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003037 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005140 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003609 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007233 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003180 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003028 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003377 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005209 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005601 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004453 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003967 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004125 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003264 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011816 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003550 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005404 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003163 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005777 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002990 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003626 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004424 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003016 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003730 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010426 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005057 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004630 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006481 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003199 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004240 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003882 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003988 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006747 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003436 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004630 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006481 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003199 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004240 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006027 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003882 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003132 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003436 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003815 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003988 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.002874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2511 % / 1.7384 %
|
||
|
||
||T1||/||T2|| : 7.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.961419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040656 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040656 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.054784 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028442 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.054784 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.4073641783 11.0849431702
|
||
2 0.9339192915 25.4132366618
|
||
3 1.0167445786 27.6670273725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.826608871644410
|
||
@@ 6 2 -108.300053758499587
|
||
@@ 6 3 -108.217228471357743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4006 %
|
||
|
||
Double Excitation Contribution : 5.5994 %
|
||
|
||
||T1||/||T2|| : 4.1060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.962607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.051335 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.148735 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093365 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1019 %
|
||
|
||
Double Excitation Contribution : 6.8981 %
|
||
|
||
||T1||/||T2|| : 3.6738
|
||
|
||
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 | 10 | | 0.954674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.054166 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.118546 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.079069 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.086447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192979
|
||
|
||
Printed all double excitations greater than 0.052529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.3999 %
|
||
|
||
Double Excitation Contribution : 59.6001 %
|
||
|
||
||T1||/||T2|| : 0.8233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.215914 |
|
||
| 5 2 | 1 1 | 10 | | 0.166183 |
|
||
| 6 1 | 1 2 | 4 | | -0.549668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.553622 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.170418 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.449489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.127122
|
||
|
||
Printed all double excitations greater than 0.154402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.3514302409 9.5629033089
|
||
2 0.9090166364 24.7356009459
|
||
3 0.9691579522 26.3721293969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.882542809058464
|
||
@@ 6 2 -108.324956413601058
|
||
@@ 6 3 -108.264815097808366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2239 % / 0.9368 %
|
||
|
||
||T1||/||T2|| : 9.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.983594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031372 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053093 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029197 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.021547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 1.6984 %
|
||
|
||
||T1||/||T2|| : 7.1235
|
||
|
||
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 | 10 | | 0.972130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.065247 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.028217 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.051252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.5320 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0858 % / 62.3822 %
|
||
|
||
||T1||/||T2|| : 0.6009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.225563 |
|
||
| 5 2 | 1 1 | 10 | | 0.112035 |
|
||
| 6 1 | 1 2 | 4 | | -0.433895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.455203 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.320948 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.599180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.103018
|
||
|
||
|
||
Printed all double excitations greater than 0.171427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.4073641783 11.0849431702
|
||
2 0.9339192915 25.4132366618
|
||
3 1.0167445786 27.6670273725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.826608871644396
|
||
@@ 7 2 -108.300053758499587
|
||
@@ 7 3 -108.217228471357728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4006 %
|
||
|
||
Double Excitation Contribution : 5.5994 %
|
||
|
||
||T1||/||T2|| : 4.1060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.962607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.051335 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.148735 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093365 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1019 %
|
||
|
||
Double Excitation Contribution : 6.8981 %
|
||
|
||
||T1||/||T2|| : 3.6738
|
||
|
||
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 | 11 | | 0.954674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.054166 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.118546 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.079069 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.086447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192979
|
||
|
||
Printed all double excitations greater than 0.052529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.3999 %
|
||
|
||
Double Excitation Contribution : 59.6001 %
|
||
|
||
||T1||/||T2|| : 0.8233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.215914 |
|
||
| 5 3 | 1 1 | 11 | | 0.166183 |
|
||
| 7 1 | 1 2 | 4 | | -0.549668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.553622 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.170418 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.449489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.127122
|
||
|
||
Printed all double excitations greater than 0.154402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.3514302409 9.5629033089
|
||
2 0.9090166364 24.7356009459
|
||
3 0.9691579522 26.3721293969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.882542809058464
|
||
@@ 7 2 -108.324956413601058
|
||
@@ 7 3 -108.264815097808366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2239 % / 0.9368 %
|
||
|
||
||T1||/||T2|| : 9.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.983594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031372 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029197 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053093 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.021547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 1.6984 %
|
||
|
||
||T1||/||T2|| : 7.1235
|
||
|
||
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 | 11 | | 0.972130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.065247 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.028217 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.051252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.5320 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0858 % / 62.3822 %
|
||
|
||
||T1||/||T2|| : 0.6009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.225563 |
|
||
| 5 3 | 1 1 | 11 | | 0.112035 |
|
||
| 7 1 | 1 2 | 4 | | -0.433895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.455203 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.320948 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.599180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.103018
|
||
|
||
|
||
Printed all double excitations greater than 0.171427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 0.4574800217 12.4486646380
|
||
2 0.4714211646 12.8280224338
|
||
3 1.1023445245 29.9963203869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.776493028319095
|
||
@@ 8 2 -108.762551885418375
|
||
@@ 8 3 -108.131628525524761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0379 %
|
||
|
||
Double Excitation Contribution : 1.9621 %
|
||
|
||
||T1||/||T2|| : 7.0686
|
||
|
||
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 | 7 | | 0.693548 |
|
||
| 7 2 | 1 1 | 4 | | -0.693551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007181 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007181 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008677 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009894 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008676 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009894 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012534 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008549 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.016159 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014986 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.011230 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021198 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013615 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014840 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007187 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013057 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008302 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007187 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012533 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008549 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.011230 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021199 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.016160 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014986 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013615 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013057 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008302 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014840 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009694 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008556 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009694 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008556 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021556 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005896 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021556 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010606 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007072 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008259 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014484 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006164 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008623 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009499 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006202 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009964 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014484 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010446 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005779 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009083 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 11 | 507 | 0.005693 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007882 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007882 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006372 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010446 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009083 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021443 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006283 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021443 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006372 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010710 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005896 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021556 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021556 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010607 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007072 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008259 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006164 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008623 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009499 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006202 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009964 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014484 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014484 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006372 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010446 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005779 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009083 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009083 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010446 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006283 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021443 |
|
||
| 3 1 5 2 | 1 5 2 1 | 19 11 | 885 | -0.005693 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007882 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007882 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006372 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021443 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010710 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012533 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011824 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013615 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006547 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.012083 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015804 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008549 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.007932 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018383 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012002 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008170 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006467 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005925 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018037 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005840 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020166 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008549 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011824 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005925 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012533 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018037 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.012083 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.007933 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020166 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012003 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008170 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006467 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005840 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013615 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018383 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006547 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
Printed all double excitations greater than 0.005603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8545 %
|
||
|
||
Double Excitation Contribution : 3.1455 %
|
||
|
||
||T1||/||T2|| : 5.5490
|
||
|
||
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 | 7 | | 0.690555 |
|
||
| 7 2 | 1 1 | 4 | | 0.690555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.040903 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064983 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.040903 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196829
|
||
|
||
Printed all double excitations greater than 0.035471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0230 %
|
||
|
||
Double Excitation Contribution : 99.9770 %
|
||
|
||
||T1||/||T2|| : 0.0152
|
||
|
||
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 | 7 | | 0.008550 |
|
||
| 6 3 | 2 1 | 8 | | -0.006479 |
|
||
| 7 2 | 1 1 | 4 | | -0.008550 |
|
||
| 7 2 | 2 1 | 5 | | 0.006479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683132 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.003034
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 0.4148863000 11.2896305127
|
||
2 0.4483854388 12.2011884496
|
||
3 0.9228164702 25.1111135272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.819086749989296
|
||
@@ 8 2 -108.785587611177348
|
||
@@ 8 3 -108.311156579738139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 0.4299 %
|
||
|
||
||T1||/||T2|| : 13.8825
|
||
|
||
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 | 7 | | 0.696426 |
|
||
| 7 2 | 1 1 | 4 | | 0.696427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003886 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003886 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004535 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005132 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004534 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005132 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003622 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005291 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006654 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008304 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008552 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003979 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003279 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007100 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003999 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003279 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003622 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006027 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008305 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003815 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008552 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005291 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006654 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003132 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007100 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003999 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003979 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005058 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004432 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005058 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004432 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011073 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003242 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004568 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003479 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005494 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003485 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003599 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007233 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003924 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004364 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004639 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003037 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005140 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003609 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003179 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003028 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005601 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003967 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003377 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004125 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005209 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004453 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005777 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.003988 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003550 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005404 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002990 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003264 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011815 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003626 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004423 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003163 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010426 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003016 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003730 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005057 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003242 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004568 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003479 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011073 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005495 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003485 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003599 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003923 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003609 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004364 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004639 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003037 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005140 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003179 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007233 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003016 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005209 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005601 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004453 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003028 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003730 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003265 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011814 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003550 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005404 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003163 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002990 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010426 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003625 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004423 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003967 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005777 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003377 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004125 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.003988 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005057 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004630 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006481 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005440 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006747 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003378 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003321 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.005717 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005211 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008025 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003199 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004241 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003657 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006184 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006005 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004334 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003174 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004257 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005480 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006308 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003160 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009936 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003199 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004241 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004257 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006027 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003815 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005440 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005479 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004630 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006481 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006308 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.005717 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003656 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003132 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009936 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006005 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004334 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003174 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003160 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006747 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006184 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003378 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003321 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005211 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.002874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1090 % / 0.7925 %
|
||
|
||
||T1||/||T2|| : 10.4843
|
||
|
||
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 | 7 | | 0.697067 |
|
||
| 7 2 | 1 1 | 4 | | -0.697067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020743 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.032926 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020743 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.032926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 98.1019 %
|
||
|
||
||T1||/||T2|| : 0.1242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.076277 |
|
||
| 8 1 | 1 3 | 3 | | 0.096658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687963 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.024646
|
||
|
||
|
||
Printed all double excitations greater than 0.198476
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2339730499867159
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2442120759509976
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2436980173536369
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2440075888260793
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2440203249557555
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2440218396346694
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2440233075023599
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2440237178636835
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2440238218526218
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2440238297315176
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.244023829732
|
||
Final 2-norm of the CC vector function: 1.65700270D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
|
||
Total RSTAR energy: -109.2339730500
|
||
|
||
Total CC3 energy: -109.2440238297
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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= 0.957652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8235313816 22.4094288347
|
||
2 0.8346069209 22.7108095901
|
||
3 0.9484438003 25.8084686506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.420492448093398
|
||
@@ 1 2 -108.409416908788032
|
||
@@ 1 3 -108.295580029463707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3926 %
|
||
|
||
Double Excitation Contribution : 97.6074 %
|
||
|
||
||T1||/||T2|| : 0.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.076388 |
|
||
| 5 5 | 1 2 | 26 | | -0.125710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249503 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249507 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.586662 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.586671 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.237603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.030936
|
||
|
||
Printed all double excitations greater than 0.197593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9384 %
|
||
|
||
Double Excitation Contribution : 97.0616 %
|
||
|
||
||T1||/||T2|| : 0.1740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.069312 |
|
||
| 3 3 | 1 1 | 18 | | -0.069313 |
|
||
| 5 5 | 1 2 | 26 | | 0.133235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350038 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350038 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9132
|
||
|
||
Printed all single excitations greater than 0.034284
|
||
|
||
Printed all double excitations greater than 0.197040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9784 %
|
||
|
||
Double Excitation Contribution : 13.0216 %
|
||
|
||
||T1||/||T2|| : 2.5845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.250514 |
|
||
| 2 2 | 1 1 | 16 | | -0.202566 |
|
||
| 3 3 | 1 1 | 18 | | -0.202565 |
|
||
| 5 5 | 1 2 | 26 | | 0.848983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.124285 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.124284 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.078378 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.091065 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.078387 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.091065 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.106488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.186524
|
||
|
||
Printed all double excitations greater than 0.072171
|
||
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= 0.948444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.823791 22.416504
|
||
2 0.834806 22.716223
|
||
3 0.948477 25.809360
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.295547284970354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4041 %
|
||
|
||
Double Excitation Contribution : 97.5959 %
|
||
|
||
||T1||/||T2|| : 0.1569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.076497 |
|
||
| 5 5 | 1 2 | 26 | | -0.126088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249745 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249753 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.586533 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.586552 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.237518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.031010
|
||
|
||
Printed all double excitations greater than 0.197581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9466 %
|
||
|
||
Double Excitation Contribution : 97.0534 %
|
||
|
||
||T1||/||T2|| : 0.1742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.069385 |
|
||
| 3 3 | 1 1 | 18 | | -0.069385 |
|
||
| 5 5 | 1 2 | 26 | | 0.133438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350084 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350084 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9133
|
||
|
||
Printed all single excitations greater than 0.034331
|
||
|
||
Printed all double excitations greater than 0.197031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0099 %
|
||
|
||
Double Excitation Contribution : 12.9901 %
|
||
|
||
||T1||/||T2|| : 2.5881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.250662 |
|
||
| 2 2 | 1 1 | 16 | | -0.202609 |
|
||
| 3 3 | 1 1 | 18 | | -0.202610 |
|
||
| 5 5 | 1 2 | 26 | | 0.849101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.124188 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.124186 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.078388 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.090987 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.078466 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.090988 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.106355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.186558
|
||
|
||
Printed all double excitations greater than 0.072084
|
||
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= 0.834806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826857 22.499921
|
||
2 0.837182 22.780893
|
||
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= 0.837182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826797 22.498279
|
||
2 0.837138 22.779677
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.406886087769493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5528 %
|
||
|
||
Double Excitation Contribution : 97.4472 %
|
||
|
||
||T1||/||T2|| : 0.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.077914 |
|
||
| 5 5 | 1 2 | 26 | | -0.130811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252452 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.252464 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.585092 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.585119 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.236413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.031955
|
||
|
||
Printed all double excitations greater than 0.197431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0474 %
|
||
|
||
Double Excitation Contribution : 96.9526 %
|
||
|
||
||T1||/||T2|| : 0.1773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.070352 |
|
||
| 3 3 | 1 1 | 18 | | -0.070352 |
|
||
| 5 5 | 1 2 | 26 | | 0.135833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350599 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350600 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
Printed all single excitations greater than 0.034913
|
||
|
||
Printed all double excitations greater than 0.196929
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.826797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.827063 22.505529
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.827057 22.505356
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.416967197740519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5615 %
|
||
|
||
Double Excitation Contribution : 97.4385 %
|
||
|
||
||T1||/||T2|| : 0.1621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.078005 |
|
||
| 5 5 | 1 2 | 26 | | -0.131059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252640 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.252655 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.584953 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.584986 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.236457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.032009
|
||
|
||
Printed all double excitations greater than 0.197422
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.008025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8381959543 22.8084721570
|
||
2 0.8720809565 23.7305299695
|
||
3 0.9605943006 26.1391005836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.405827875382471
|
||
@@ 1 2 -108.371942873233166
|
||
@@ 1 3 -108.283429529128910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0685 % / 99.2136 %
|
||
|
||
||T1||/||T2|| : 0.0850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.058336 |
|
||
| 3 3 | 1 1 | 18 | | 0.058334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.965207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.016945
|
||
|
||
|
||
Printed all double excitations greater than 0.199281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1590 % / 1.3867 %
|
||
|
||
||T1||/||T2|| : 7.9810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.419033 |
|
||
| 1 1 | 2 3 | 12 | | 0.337428 |
|
||
| 5 5 | 1 2 | 26 | | 0.816413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040262 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040262 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.045374 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.045374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8313 % / 1.2410 %
|
||
|
||
||T1||/||T2|| : 6.8743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.785624 |
|
||
| 1 1 | 2 3 | 12 | | -0.425608 |
|
||
| 2 2 | 1 1 | 16 | | -0.270344 |
|
||
| 3 3 | 1 1 | 18 | | -0.270342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.065451 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045777 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028791
|
||
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= 0.960594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839237 22.836794
|
||
2 0.872137 23.732060
|
||
3 0.960622 26.139844
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.283402212940175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0685 % / 99.2055 %
|
||
|
||
||T1||/||T2|| : 0.0855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.058684 |
|
||
| 3 3 | 1 1 | 18 | | 0.058684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.965106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.017042
|
||
|
||
|
||
Printed all double excitations greater than 0.199273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 1.3820 %
|
||
|
||
||T1||/||T2|| : 7.9943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.418946 |
|
||
| 1 1 | 2 3 | 12 | | 0.337371 |
|
||
| 5 5 | 1 2 | 26 | | 0.816522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040152 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040152 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.045263 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.045263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8042 % / 1.2397 %
|
||
|
||
||T1||/||T2|| : 6.9228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.786157 |
|
||
| 1 1 | 2 3 | 12 | | -0.425792 |
|
||
| 2 2 | 1 1 | 16 | | -0.269588 |
|
||
| 3 3 | 1 1 | 18 | | -0.269586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.063591 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045757 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028593
|
||
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= 0.872137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841103 22.887574
|
||
2 0.872241 23.734897
|
||
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= 0.872241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841101 22.887516
|
||
2 0.872241 23.734897
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.371782395279908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0684 % / 99.1889 %
|
||
|
||
||T1||/||T2|| : 0.0865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.059382 |
|
||
| 3 3 | 1 1 | 18 | | 0.059383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.964916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.017235
|
||
|
||
|
||
Printed all double excitations greater than 0.199256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 1.3717 %
|
||
|
||
||T1||/||T2|| : 8.0230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.418856 |
|
||
| 1 1 | 2 3 | 12 | | 0.337326 |
|
||
| 5 5 | 1 2 | 26 | | 0.816667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039930 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039930 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.044985 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.044985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024737
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841735 22.904787
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841723 22.904440
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.402301135385741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0684 % / 99.1833 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.059619 |
|
||
| 3 3 | 1 1 | 18 | | 0.059619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.964850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.017301
|
||
|
||
|
||
Printed all double excitations greater than 0.199250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 0.998900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5395908131 14.6830129309
|
||
2 0.8541550944 23.2427424477
|
||
3 0.9250502066 25.1718965848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.704433016651166
|
||
@@ 2 2 -108.389868735366250
|
||
@@ 2 3 -108.318973623151550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6006 %
|
||
|
||
Double Excitation Contribution : 16.3994 %
|
||
|
||
||T1||/||T2|| : 2.2578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.905344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.289449 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.166812 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.128866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.182867
|
||
|
||
Printed all double excitations greater than 0.080992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9082 %
|
||
|
||
Double Excitation Contribution : 91.0918 %
|
||
|
||
||T1||/||T2|| : 0.3127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.116610 |
|
||
| 6 5 | 1 2 | 16 | | 0.269684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.570353 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.200844 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.693413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.059693
|
||
|
||
Printed all double excitations greater than 0.190884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2168 %
|
||
|
||
Double Excitation Contribution : 97.7832 %
|
||
|
||
||T1||/||T2|| : 0.1506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.041755 |
|
||
| 2 1 | 1 3 | 5 | | -0.121519 |
|
||
| 6 5 | 1 2 | 16 | | 0.068880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.434539 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212087 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.029778
|
||
|
||
Printed all double excitations greater than 0.197771
|
||
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= 0.925050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539770 14.687885
|
||
2 0.856430 23.304657
|
||
3 0.927153 25.229114
|
||
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= 0.927153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539766 14.687775
|
||
2 0.856373 23.303096
|
||
3 0.927095 25.227530
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.316929149925002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7633 %
|
||
|
||
Double Excitation Contribution : 16.2367 %
|
||
|
||
||T1||/||T2|| : 2.2713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.906247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.287786 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.165774 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.128041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.183045
|
||
|
||
Printed all double excitations greater than 0.080590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8643 %
|
||
|
||
Double Excitation Contribution : 91.1357 %
|
||
|
||
||T1||/||T2|| : 0.3119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.118651 |
|
||
| 6 5 | 1 2 | 16 | | 0.267958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.571549 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.200244 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.692549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.059546
|
||
|
||
Printed all double excitations greater than 0.190930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3256 %
|
||
|
||
Double Excitation Contribution : 97.6744 %
|
||
|
||
||T1||/||T2|| : 0.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.042748 |
|
||
| 2 1 | 1 3 | 5 | | -0.125559 |
|
||
| 6 5 | 1 2 | 16 | | 0.068823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.434076 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211556 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.030500
|
||
|
||
Printed all double excitations greater than 0.197661
|
||
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= 0.856373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539932 14.692291
|
||
2 0.858447 23.359544
|
||
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= 0.858447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539928 14.692187
|
||
2 0.858393 23.358069
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.385630559628297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9081 %
|
||
|
||
Double Excitation Contribution : 16.0919 %
|
||
|
||
||T1||/||T2|| : 2.2835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.907050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.286300 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.164868 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.127270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.183203
|
||
|
||
Printed all double excitations greater than 0.080229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8272 %
|
||
|
||
Double Excitation Contribution : 91.1728 %
|
||
|
||
||T1||/||T2|| : 0.3112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.120527 |
|
||
| 6 5 | 1 2 | 16 | | 0.266400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.572524 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.199823 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.691805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.059421
|
||
|
||
Printed all double excitations greater than 0.190969
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540624 14.711122
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540623 14.711089
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.703401236048975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4731 %
|
||
|
||
Double Excitation Contribution : 15.5269 %
|
||
|
||
||T1||/||T2|| : 2.3325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.910173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.280403 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.161329 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.124215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.183819
|
||
|
||
Printed all double excitations greater than 0.078808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.947100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4480462041 12.1919574030
|
||
2 0.7785847245 21.1863680791
|
||
3 0.8434914919 22.9525710645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.795977625652739
|
||
@@ 2 2 -108.465439105204950
|
||
@@ 2 3 -108.400532337810901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2833 % / 1.9215 %
|
||
|
||
||T1||/||T2|| : 6.6601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.978049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045065 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040545 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.087786 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.044374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
|
||
Printed all double excitations greater than 0.029697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6216 %
|
||
|
||
Double Excitation Contribution (+/-): 21.2406 % / 76.1378 %
|
||
|
||
||T1||/||T2|| : 0.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.034916 |
|
||
| 2 1 | 1 3 | 5 | | -0.138144 |
|
||
| 2 1 | 2 3 | 6 | | 0.040620 |
|
||
| 4 3 | 1 1 | 12 | | -0.034916 |
|
||
| 6 5 | 1 2 | 16 | | -0.049105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.576526 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.447500 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.603238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.032383
|
||
|
||
|
||
Printed all double excitations greater than 0.197361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7613 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6001 % / 60.6386 %
|
||
|
||
||T1||/||T2|| : 0.1977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.189045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.580179 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.546516 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.520349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.038788
|
||
|
||
|
||
Printed all double excitations greater than 0.196203
|
||
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= 0.843491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448133 12.194308
|
||
2 0.781548 21.266991
|
||
3 0.847006 23.048202
|
||
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= 0.847006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448137 12.194415
|
||
2 0.781451 21.264368
|
||
3 0.846891 23.045073
|
||
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= 0.846891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448136 12.194411
|
||
2 0.781454 21.264453
|
||
3 0.846895 23.045175
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.397129203197451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 1.9008 %
|
||
|
||
||T1||/||T2|| : 6.6960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.978175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044798 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040291 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.087112 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6957 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9763 % / 76.3280 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.035045 |
|
||
| 2 1 | 1 3 | 5 | | -0.140602 |
|
||
| 2 1 | 2 3 | 6 | | 0.040685 |
|
||
| 4 3 | 1 1 | 12 | | -0.035045 |
|
||
| 6 5 | 1 2 | 16 | | -0.049254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.576072 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.444620 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.605541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.032837
|
||
|
||
|
||
Printed all double excitations greater than 0.197286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6941 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7605 % / 60.5454 %
|
||
|
||
||T1||/||T2|| : 0.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.187198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.581342 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.548198 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.517448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.038440
|
||
|
||
|
||
Printed all double excitations greater than 0.196271
|
||
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= 0.781454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448183 12.195675
|
||
2 0.783225 21.312638
|
||
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= 0.783225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448185 12.195741
|
||
2 0.783179 21.311394
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.460844490570253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.8892 %
|
||
|
||
||T1||/||T2|| : 6.7160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.978247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044669 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040172 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.086736 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7408 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8214 % / 76.4378 %
|
||
|
||
||T1||/||T2|| : 0.1679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.035119 |
|
||
| 2 1 | 1 3 | 5 | | -0.142096 |
|
||
| 2 1 | 2 3 | 6 | | 0.040739 |
|
||
| 4 3 | 1 1 | 12 | | -0.035119 |
|
||
| 6 5 | 1 2 | 16 | | -0.049320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.575895 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.442920 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.606815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.033111
|
||
|
||
|
||
Printed all double excitations greater than 0.197240
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448467 12.203420
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448468 12.203428
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.795556106027504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 1.8360 %
|
||
|
||
||T1||/||T2|| : 6.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.978575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.043958 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.039479 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.084970 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.042795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029048
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 0.998900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5395908131 14.6830129309
|
||
2 0.8541550944 23.2427424477
|
||
3 0.9250502066 25.1718965848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.704433016651166
|
||
@@ 3 2 -108.389868735366250
|
||
@@ 3 3 -108.318973623151550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6006 %
|
||
|
||
Double Excitation Contribution : 16.3994 %
|
||
|
||
||T1||/||T2|| : 2.2578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.905344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.166812 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.289449 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.128866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.182867
|
||
|
||
Printed all double excitations greater than 0.080992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9082 %
|
||
|
||
Double Excitation Contribution : 91.0918 %
|
||
|
||
||T1||/||T2|| : 0.3127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.116610 |
|
||
| 7 5 | 1 2 | 16 | | 0.269684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.570353 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.693413 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.200844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.059693
|
||
|
||
Printed all double excitations greater than 0.190884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2168 %
|
||
|
||
Double Excitation Contribution : 97.7832 %
|
||
|
||
||T1||/||T2|| : 0.1506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.041755 |
|
||
| 3 1 | 1 3 | 5 | | -0.121519 |
|
||
| 7 5 | 1 2 | 16 | | 0.068880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212087 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.434539 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.029778
|
||
|
||
Printed all double excitations greater than 0.197771
|
||
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= 0.925050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539770 14.687885
|
||
2 0.856430 23.304657
|
||
3 0.927153 25.229114
|
||
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= 0.927153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539766 14.687775
|
||
2 0.856373 23.303096
|
||
3 0.927095 25.227530
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.316929149925002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7633 %
|
||
|
||
Double Excitation Contribution : 16.2367 %
|
||
|
||
||T1||/||T2|| : 2.2713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.906247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.165774 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.287786 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.128041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.183045
|
||
|
||
Printed all double excitations greater than 0.080590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8643 %
|
||
|
||
Double Excitation Contribution : 91.1357 %
|
||
|
||
||T1||/||T2|| : 0.3119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.118651 |
|
||
| 7 5 | 1 2 | 16 | | 0.267958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.571549 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.692549 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.200244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.059546
|
||
|
||
Printed all double excitations greater than 0.190930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3256 %
|
||
|
||
Double Excitation Contribution : 97.6744 %
|
||
|
||
||T1||/||T2|| : 0.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.042748 |
|
||
| 3 1 | 1 3 | 5 | | -0.125559 |
|
||
| 7 5 | 1 2 | 16 | | 0.068823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211556 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.434076 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.030500
|
||
|
||
Printed all double excitations greater than 0.197661
|
||
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= 0.856373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539932 14.692291
|
||
2 0.858447 23.359544
|
||
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= 0.858447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539928 14.692187
|
||
2 0.858393 23.358069
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.385630559628297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9081 %
|
||
|
||
Double Excitation Contribution : 16.0919 %
|
||
|
||
||T1||/||T2|| : 2.2835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.907050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.164868 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.286300 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.127270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.183203
|
||
|
||
Printed all double excitations greater than 0.080229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8272 %
|
||
|
||
Double Excitation Contribution : 91.1728 %
|
||
|
||
||T1||/||T2|| : 0.3112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.120527 |
|
||
| 7 5 | 1 2 | 16 | | 0.266400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.572524 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.691805 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.199823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.059421
|
||
|
||
Printed all double excitations greater than 0.190969
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540624 14.711122
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540623 14.711089
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.703401236048975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4731 %
|
||
|
||
Double Excitation Contribution : 15.5269 %
|
||
|
||
||T1||/||T2|| : 2.3325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.910173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.161329 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.280403 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.124215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.183819
|
||
|
||
Printed all double excitations greater than 0.078808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.947100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4480462041 12.1919574030
|
||
2 0.7785847245 21.1863680791
|
||
3 0.8434914919 22.9525710645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.795977625652739
|
||
@@ 3 2 -108.465439105204950
|
||
@@ 3 3 -108.400532337810901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2833 % / 1.9215 %
|
||
|
||
||T1||/||T2|| : 6.6601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.978049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.087786 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045065 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040545 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.044374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
|
||
Printed all double excitations greater than 0.029697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6216 %
|
||
|
||
Double Excitation Contribution (+/-): 21.2406 % / 76.1378 %
|
||
|
||
||T1||/||T2|| : 0.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.034916 |
|
||
| 3 1 | 1 3 | 5 | | -0.138144 |
|
||
| 3 1 | 2 3 | 6 | | 0.040620 |
|
||
| 4 2 | 1 1 | 7 | | -0.034916 |
|
||
| 7 5 | 1 2 | 16 | | -0.049105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.576526 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.447500 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.603238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.032383
|
||
|
||
|
||
Printed all double excitations greater than 0.197361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7613 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6001 % / 60.6386 %
|
||
|
||
||T1||/||T2|| : 0.1977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.189045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.546516 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.580179 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.520349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.038788
|
||
|
||
|
||
Printed all double excitations greater than 0.196203
|
||
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= 0.843491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448133 12.194308
|
||
2 0.781548 21.266991
|
||
3 0.847006 23.048202
|
||
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= 0.847006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448137 12.194415
|
||
2 0.781451 21.264368
|
||
3 0.846891 23.045073
|
||
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= 0.846891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448136 12.194411
|
||
2 0.781454 21.264453
|
||
3 0.846895 23.045175
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.397129203197451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 1.9008 %
|
||
|
||
||T1||/||T2|| : 6.6960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.978175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.087112 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044798 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040291 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6957 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9763 % / 76.3280 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.035045 |
|
||
| 3 1 | 1 3 | 5 | | -0.140602 |
|
||
| 3 1 | 2 3 | 6 | | 0.040685 |
|
||
| 4 2 | 1 1 | 7 | | -0.035045 |
|
||
| 7 5 | 1 2 | 16 | | -0.049254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.576072 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.444620 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.605541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.032837
|
||
|
||
|
||
Printed all double excitations greater than 0.197286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6941 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7605 % / 60.5454 %
|
||
|
||
||T1||/||T2|| : 0.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.187198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.548198 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.581342 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.517448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.038440
|
||
|
||
|
||
Printed all double excitations greater than 0.196271
|
||
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= 0.781454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448183 12.195675
|
||
2 0.783225 21.312638
|
||
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= 0.783225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448185 12.195741
|
||
2 0.783179 21.311394
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.460844490570253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.8892 %
|
||
|
||
||T1||/||T2|| : 6.7160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.978247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.086736 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044669 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040172 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.197819
|
||
|
||
|
||
Printed all double excitations greater than 0.029455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7408 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8214 % / 76.4378 %
|
||
|
||
||T1||/||T2|| : 0.1679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.035119 |
|
||
| 3 1 | 1 3 | 5 | | -0.142096 |
|
||
| 3 1 | 2 3 | 6 | | 0.040739 |
|
||
| 4 2 | 1 1 | 7 | | -0.035119 |
|
||
| 7 5 | 1 2 | 16 | | -0.049320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.575895 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.442920 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.606815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.033111
|
||
|
||
|
||
Printed all double excitations greater than 0.197240
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448467 12.203420
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448468 12.203428
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.795556106027504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 1.8360 %
|
||
|
||
||T1||/||T2|| : 6.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.978575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.084970 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043958 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.039479 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.042795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029048
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 1.048976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7932275161 21.5848187074
|
||
2 0.9794656348 26.6526157077
|
||
3 0.9893595454 26.9218427114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.450796313598858
|
||
@@ 4 2 -108.264558194980253
|
||
@@ 4 3 -108.254664284341956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2362 %
|
||
|
||
Double Excitation Contribution : 99.7638 %
|
||
|
||
||T1||/||T2|| : 0.0487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.043248 |
|
||
| 8 5 | 1 2 | 9 | | 0.021554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.394426 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.895526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.009721
|
||
|
||
Printed all double excitations greater than 0.199764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6976 %
|
||
|
||
Double Excitation Contribution : 98.3024 %
|
||
|
||
||T1||/||T2|| : 0.1314
|
||
|
||
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 | 6 | | 0.089612 |
|
||
| 3 2 | 1 1 | 4 | | 0.089612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.307624 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.237587 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.598157 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.237587 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.598157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.026059
|
||
|
||
Printed all double excitations greater than 0.198295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4467 %
|
||
|
||
Double Excitation Contribution : 81.5533 %
|
||
|
||
||T1||/||T2|| : 0.4756
|
||
|
||
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 | 6 | | 0.299842 |
|
||
| 3 2 | 1 1 | 4 | | 0.299842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.595410 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.595410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.085899
|
||
|
||
Printed all double excitations greater than 0.180614
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.989360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795100 21.635762
|
||
2 0.981406 26.705413
|
||
3 0.990339 26.948498
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795070 21.634946
|
||
2 0.981375 26.704576
|
||
3 0.990324 26.948074
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.253700305560827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2379 %
|
||
|
||
Double Excitation Contribution : 99.7621 %
|
||
|
||
||T1||/||T2|| : 0.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.043355 |
|
||
| 8 5 | 1 2 | 9 | | 0.021711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.396667 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.894550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009755
|
||
|
||
Printed all double excitations greater than 0.199762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9464 %
|
||
|
||
Double Excitation Contribution : 98.0536 %
|
||
|
||
||T1||/||T2|| : 0.1409
|
||
|
||
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 | 6 | | 0.096197 |
|
||
| 3 2 | 1 1 | 4 | | 0.096197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302933 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.230518 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.600865 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.230518 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.600865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.027903
|
||
|
||
Printed all double excitations greater than 0.198044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.7455 %
|
||
|
||
Double Excitation Contribution : 81.2545 %
|
||
|
||
||T1||/||T2|| : 0.4803
|
||
|
||
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 | 6 | | 0.302373 |
|
||
| 3 2 | 1 1 | 4 | | 0.302373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.596810 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.596810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.086592
|
||
|
||
Printed all double excitations greater than 0.180283
|
||
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= 0.981375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795344 21.642413
|
||
2 0.981659 26.712298
|
||
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= 0.981659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795335 21.642178
|
||
2 0.981650 26.712057
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.262373782761586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2381 %
|
||
|
||
Double Excitation Contribution : 99.7619 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.043368 |
|
||
| 8 5 | 1 2 | 9 | | 0.021733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.396950 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.894428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009760
|
||
|
||
Printed all double excitations greater than 0.199762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9586 %
|
||
|
||
Double Excitation Contribution : 98.0414 %
|
||
|
||
||T1||/||T2|| : 0.1413
|
||
|
||
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 | 6 | | 0.096512 |
|
||
| 3 2 | 1 1 | 4 | | 0.096512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302154 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.230485 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.601011 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.230485 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.601011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.027990
|
||
|
||
Printed all double excitations greater than 0.198032
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.795335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800650 21.786790
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800508 21.782932
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800512 21.783035
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.443511983498368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2427 %
|
||
|
||
Double Excitation Contribution : 99.7573 %
|
||
|
||
||T1||/||T2|| : 0.0493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.043671 |
|
||
| 8 5 | 1 2 | 9 | | 0.022147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.402769 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.891851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.009853
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.968563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7631727468 20.7669868321
|
||
2 0.8390639160 22.8320905963
|
||
3 0.8901754107 24.2229051145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.480851082917070
|
||
@@ 4 2 -108.404959913684351
|
||
@@ 4 3 -108.353848419044127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5659 % / 99.4320 %
|
||
|
||
||T1||/||T2|| : 0.0045
|
||
|
||
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 | 6 | | 0.002998 |
|
||
| 2 3 | 2 1 | 7 | | 0.001118 |
|
||
| 3 2 | 1 1 | 4 | | -0.002998 |
|
||
| 3 2 | 2 1 | 5 | | -0.001118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.389436 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.892972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.000905
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0685 % / 99.2065 %
|
||
|
||
||T1||/||T2|| : 0.0855
|
||
|
||
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 | 6 | | -0.058636 |
|
||
| 3 2 | 1 1 | 4 | | -0.058636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.502148 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462973 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.502148 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.017029
|
||
|
||
|
||
Printed all double excitations greater than 0.199274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 97.5752 %
|
||
|
||
||T1||/||T2|| : 0.1492
|
||
|
||
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 | 6 | | 0.101376 |
|
||
| 3 2 | 1 1 | 4 | | -0.101376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492383 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.448337 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492383 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.029504
|
||
|
||
|
||
Printed all double excitations greater than 0.197812
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.890175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765582 20.832535
|
||
2 0.840730 22.877425
|
||
3 0.892237 24.278998
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.892237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765520 20.830857
|
||
2 0.840687 22.876266
|
||
3 0.892185 24.277602
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.351838348870345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5675 % / 99.4306 %
|
||
|
||
||T1||/||T2|| : 0.0043
|
||
|
||
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 | 6 | | 0.002844 |
|
||
| 2 3 | 2 1 | 7 | | 0.001130 |
|
||
| 3 2 | 1 1 | 4 | | -0.002844 |
|
||
| 3 2 | 2 1 | 5 | | -0.001130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.392139 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.891887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.000866
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0684 % / 99.1925 %
|
||
|
||
||T1||/||T2|| : 0.0863
|
||
|
||
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 | 6 | | -0.059231 |
|
||
| 3 2 | 1 1 | 4 | | -0.059231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.502037 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462917 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.502037 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.017193
|
||
|
||
|
||
Printed all double excitations greater than 0.199260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 97.4993 %
|
||
|
||
||T1||/||T2|| : 0.1519
|
||
|
||
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 | 6 | | 0.103238 |
|
||
| 3 2 | 1 1 | 4 | | -0.103238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.493552 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.447545 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493552 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.447545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.030032
|
||
|
||
|
||
Printed all double excitations greater than 0.197732
|
||
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= 0.840687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767033 20.872025
|
||
2 0.841744 22.905012
|
||
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= 0.841744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767002 20.871195
|
||
2 0.841723 22.904435
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.402301302669841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5684 % / 99.4298 %
|
||
|
||
||T1||/||T2|| : 0.0042
|
||
|
||
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 | 6 | | 0.002766 |
|
||
| 2 3 | 2 1 | 7 | | 0.001134 |
|
||
| 3 2 | 1 1 | 4 | | -0.002766 |
|
||
| 3 2 | 2 1 | 5 | | -0.001134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.393734 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.891244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.000845
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0684 % / 99.1833 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
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 | 6 | | -0.059616 |
|
||
| 3 2 | 1 1 | 4 | | -0.059616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.501981 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462868 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.501981 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.017300
|
||
|
||
|
||
Printed all double excitations greater than 0.199250
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.769102 20.928333
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.769044 20.926764
|
||
|
||
Converged root to diff. 0.000058 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.474979368537518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5697 % / 99.4287 %
|
||
|
||
||T1||/||T2|| : 0.0041
|
||
|
||
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 | 6 | | 0.002644 |
|
||
| 2 3 | 2 1 | 7 | | 0.001143 |
|
||
| 3 2 | 1 1 | 4 | | -0.002644 |
|
||
| 3 2 | 2 1 | 5 | | -0.001143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.395919 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.890351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.000815
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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= 0.847691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4647930360 12.6476618812
|
||
2 0.6684980734 18.1907579192
|
||
3 0.8452096181 22.9993236568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.779230793712074
|
||
@@ 5 2 -108.575525756319138
|
||
@@ 5 3 -108.398814211604801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4114 %
|
||
|
||
Double Excitation Contribution : 3.5886 %
|
||
|
||
||T1||/||T2|| : 5.1832
|
||
|
||
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 | 19 | | -0.689333 |
|
||
| 7 3 | 1 1 | 22 | | 0.689333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043936 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.077897 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043936 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196379
|
||
|
||
Printed all double excitations greater than 0.037887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5715 %
|
||
|
||
Double Excitation Contribution : 3.4285 %
|
||
|
||
||T1||/||T2|| : 5.3073
|
||
|
||
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 | 19 | | 0.674215 |
|
||
| 7 3 | 1 1 | 22 | | 0.674215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047193 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069049 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047193 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.196542
|
||
|
||
Printed all double excitations greater than 0.037033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7209 %
|
||
|
||
Double Excitation Contribution : 7.2791 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.955558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.080516 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101419 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101419 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060134 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056296 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.060134 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
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= 0.845210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464804 12.647973
|
||
2 0.668523 18.191442
|
||
3 0.845209 22.999319
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.398814377847287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4114 %
|
||
|
||
Double Excitation Contribution : 3.5886 %
|
||
|
||
||T1||/||T2|| : 5.1832
|
||
|
||
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 | 19 | | -0.689333 |
|
||
| 7 3 | 1 1 | 22 | | 0.689333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043936 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.077897 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043936 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196379
|
||
|
||
Printed all double excitations greater than 0.037887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5715 %
|
||
|
||
Double Excitation Contribution : 3.4285 %
|
||
|
||
||T1||/||T2|| : 5.3073
|
||
|
||
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 | 19 | | 0.674215 |
|
||
| 7 3 | 1 1 | 22 | | 0.674215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047193 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069049 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047193 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.196542
|
||
|
||
Printed all double excitations greater than 0.037032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7209 %
|
||
|
||
Double Excitation Contribution : 7.2791 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.955558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.080516 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101420 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101420 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060133 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056296 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.060133 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
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= 0.668523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465589 12.669312
|
||
2 0.670249 18.238409
|
||
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= 0.670249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465582 12.669123
|
||
2 0.670234 18.238003
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.573789520064352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4468 %
|
||
|
||
Double Excitation Contribution : 3.5532 %
|
||
|
||
||T1||/||T2|| : 5.2099
|
||
|
||
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 | 19 | | -0.689441 |
|
||
| 7 3 | 1 1 | 22 | | 0.689441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043772 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.076895 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043772 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
Printed all double excitations greater than 0.037700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5993 %
|
||
|
||
Double Excitation Contribution : 3.4007 %
|
||
|
||
||T1||/||T2|| : 5.3297
|
||
|
||
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 | 19 | | 0.674137 |
|
||
| 7 3 | 1 1 | 22 | | 0.674137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047072 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.068172 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047072 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.068172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.196570
|
||
|
||
Printed all double excitations greater than 0.036882
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466369 12.690540
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466366 12.690466
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.777657764771888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4809 %
|
||
|
||
Double Excitation Contribution : 3.5191 %
|
||
|
||
||T1||/||T2|| : 5.2360
|
||
|
||
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 | 19 | | -0.689546 |
|
||
| 7 3 | 1 1 | 22 | | 0.689546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043615 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.075931 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043615 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.075931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196449
|
||
|
||
Printed all double excitations greater than 0.037519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.795197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3648350926 9.9276678785
|
||
2 0.4119501924 11.2097349595
|
||
3 0.7896890167 21.4885312400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.879188737112358
|
||
@@ 5 2 -108.832073637377107
|
||
@@ 5 3 -108.454334813024914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3892 %
|
||
|
||
||T1||/||T2|| : 13.8591
|
||
|
||
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 | 19 | | 0.694145 |
|
||
| 7 3 | 1 1 | 22 | | 0.694145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004628 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004628 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003655 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003655 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004111 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003504 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003182 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005820 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011237 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008952 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002889 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006559 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004041 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003175 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003289 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003592 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005516 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008273 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002937 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004111 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003504 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003182 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005820 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003289 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003592 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005516 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008273 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010701 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008952 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003535 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002937 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009967 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002889 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011237 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006559 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004041 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003175 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005148 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005148 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003429 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011165 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003476 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011165 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006045 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003515 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003344 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004061 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004293 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003585 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004361 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004666 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003255 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005238 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007473 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007473 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005678 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002917 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003122 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005927 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004263 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005588 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003369 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012244 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003679 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004591 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003467 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010870 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010870 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007997 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005220 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011165 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003429 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011165 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003476 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006045 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003515 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003344 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004061 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007473 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004293 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004361 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004666 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003255 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005238 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003585 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007473 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003122 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005678 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003369 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012244 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004263 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005588 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003467 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005927 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010870 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003679 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004591 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002917 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007997 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010870 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005220 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003504 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003504 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010701 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003535 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0931 % / 0.4505 %
|
||
|
||
||T1||/||T2|| : 13.5256
|
||
|
||
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 | 19 | | -0.696743 |
|
||
| 7 3 | 1 1 | 22 | | 0.696743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004472 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005085 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004472 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005085 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003808 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003808 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004440 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003707 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003307 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006597 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011065 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012955 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004158 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003145 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003042 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006149 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004317 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003226 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003461 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003387 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005321 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008176 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013843 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004381 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003080 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004440 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003707 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003307 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006597 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003461 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003387 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005321 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008176 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003249 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013843 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003080 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007131 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004381 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004229 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012955 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011065 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004158 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003145 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003042 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006149 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004317 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003226 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004953 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004325 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004953 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004325 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003422 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011368 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003525 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004717 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005772 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003681 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003647 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004185 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003743 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004472 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004741 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003294 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005186 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007368 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005536 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003108 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005285 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004512 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004003 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006070 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003764 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005834 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003850 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012773 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003720 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004657 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003173 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002997 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003756 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010656 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003315 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004114 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005138 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004717 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003422 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011368 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003525 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005772 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003681 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003647 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004185 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004472 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004741 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003294 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005186 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003743 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007368 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003108 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003315 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005285 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005536 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004512 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004003 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004114 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003850 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012773 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003764 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005834 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003173 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006070 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003720 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004657 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002997 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003756 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010656 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005138 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004712 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006705 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003208 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004413 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004049 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006944 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003580 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004712 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006705 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003208 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004413 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007131 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003249 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003580 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004229 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004049 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3157 % / 3.5551 %
|
||
|
||
||T1||/||T2|| : 4.9835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.952776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046554 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046554 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.102249 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.102249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196091
|
||
|
||
|
||
Printed all double excitations greater than 0.039348
|
||
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= 0.789689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364844 9.927905
|
||
2 0.411964 11.210120
|
||
3 0.789694 21.488671
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.454329684629315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3892 %
|
||
|
||
||T1||/||T2|| : 13.8591
|
||
|
||
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 | 19 | | 0.694145 |
|
||
| 7 3 | 1 1 | 22 | | 0.694145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004628 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004628 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003655 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003655 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004111 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003504 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003182 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005820 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011237 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008952 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002889 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006559 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004041 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003175 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003289 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003592 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005516 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008273 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002937 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004111 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003504 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003182 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005820 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003289 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003592 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005516 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008273 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010701 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008952 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003535 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002937 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009967 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002889 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011237 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006559 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004041 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003175 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005148 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005148 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003429 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011165 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003476 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011165 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006045 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003515 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003344 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004061 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004293 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003585 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004361 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004666 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003255 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005238 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007472 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007472 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005678 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002917 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003122 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005927 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004263 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005588 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003370 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012243 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003679 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004591 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003467 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010870 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010870 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007997 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005220 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011165 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003429 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011165 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003476 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006045 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003515 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003344 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004061 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007472 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004293 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004361 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004666 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003255 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005238 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003585 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007472 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003122 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005678 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003370 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012243 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004263 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005588 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003467 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005927 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010870 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003679 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004591 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002917 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007997 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010870 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005220 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003504 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003504 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010701 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003535 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0931 % / 0.4505 %
|
||
|
||
||T1||/||T2|| : 13.5256
|
||
|
||
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 | 19 | | -0.696743 |
|
||
| 7 3 | 1 1 | 22 | | 0.696743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004472 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005085 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004472 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005085 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003808 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003808 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004440 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003707 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003307 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006597 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011065 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012955 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004158 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003145 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003042 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006149 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004317 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003226 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003461 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003387 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005321 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008176 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013843 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004381 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003080 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004440 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003707 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003307 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006597 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003461 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003387 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005321 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008176 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003249 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013843 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003080 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007131 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004381 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004229 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012955 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011065 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004158 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003145 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003042 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006149 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004317 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003226 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004953 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004325 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004953 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004325 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003422 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011368 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003525 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004717 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005772 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003681 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003647 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004185 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003743 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004472 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004741 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003294 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005186 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007368 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005536 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003108 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005285 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004512 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004003 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006070 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003764 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005834 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003850 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012773 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003720 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004657 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003173 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002997 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003756 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010656 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003315 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004114 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005138 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004717 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003422 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011368 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003525 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005772 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003681 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003647 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004185 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004472 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004741 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003294 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005186 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003743 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007368 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003108 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003315 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005285 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005536 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004512 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004003 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004114 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003850 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012773 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003764 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005834 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003173 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006070 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003720 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004657 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002997 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003756 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010656 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005138 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004712 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006705 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003208 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004413 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004049 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006944 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003580 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004712 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006705 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003208 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004413 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007131 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003249 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003580 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004229 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004049 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3155 % / 3.5542 %
|
||
|
||
||T1||/||T2|| : 4.9842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.952785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046544 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046544 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.102238 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.102238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196092
|
||
|
||
|
||
Printed all double excitations greater than 0.039343
|
||
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= 0.411964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365473 9.945031
|
||
2 0.412909 11.235814
|
||
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= 0.412909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365472 9.944999
|
||
2 0.412907 11.235763
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.831117118438982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.3866 %
|
||
|
||
||T1||/||T2|| : 13.9022
|
||
|
||
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 | 19 | | 0.694099 |
|
||
| 7 3 | 1 1 | 22 | | 0.694099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004629 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004629 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003659 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003659 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004091 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003496 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003120 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005745 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011150 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008863 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006541 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004037 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003169 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003274 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003578 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005498 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008249 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002947 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004091 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003496 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003120 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005745 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003274 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003578 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005498 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008249 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010646 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008863 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003522 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002947 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009986 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011150 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006541 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004037 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003169 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005157 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004507 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005157 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004507 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003412 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011143 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003472 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011143 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006000 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003495 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003339 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004059 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004266 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003579 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004356 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003227 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005235 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003162 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007458 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005683 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002916 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003117 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005902 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004217 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005546 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003302 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012141 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003664 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004568 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003463 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003150 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010854 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010854 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003150 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007989 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005218 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011143 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003412 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011143 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003472 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006000 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003495 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003339 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004059 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007458 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004266 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004356 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003227 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005235 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003579 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007458 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003162 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003117 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003150 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005683 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003302 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012141 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004217 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005546 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003463 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005902 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010854 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003664 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004568 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002916 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003150 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007989 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010854 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005218 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003496 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003496 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010646 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003522 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0924 % / 0.4484 %
|
||
|
||
||T1||/||T2|| : 13.5607
|
||
|
||
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 | 19 | | -0.696717 |
|
||
| 7 3 | 1 1 | 22 | | 0.696717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004474 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005089 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004474 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005089 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003813 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003813 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004427 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003700 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003239 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006527 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010976 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013014 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004124 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003131 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003021 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006128 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004315 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003221 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003448 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003373 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005306 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008155 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013797 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004375 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003084 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004427 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003700 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003239 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006527 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003448 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003373 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005306 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008155 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003235 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013797 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003084 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007040 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004375 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004195 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013014 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010976 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004124 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003131 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003021 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006128 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004315 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003221 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004960 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004335 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004960 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004335 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003405 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011345 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003522 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004707 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005738 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003664 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003643 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004167 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003738 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004468 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004735 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003267 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005184 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007353 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005541 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003102 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005278 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004509 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004000 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006048 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003721 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005795 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003782 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012679 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003709 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004637 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003169 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002996 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003752 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003319 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004112 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005134 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004707 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003405 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011345 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003522 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005738 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003664 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003643 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004167 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004468 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004735 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003267 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005184 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003738 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007353 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003102 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003319 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005278 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005541 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004509 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004000 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004112 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003782 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012679 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003721 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005795 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003169 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006048 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003709 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004637 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002996 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003752 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010634 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005134 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004707 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006690 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003206 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004400 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004071 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004043 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006930 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003566 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004707 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006690 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003206 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004400 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007040 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004071 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003235 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003566 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004195 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004043 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365544 9.946969
|
||
|
||
Converged root to diff. -0.000072 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.878479433528000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.3864 %
|
||
|
||
||T1||/||T2|| : 13.9069
|
||
|
||
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 | 19 | | 0.694097 |
|
||
| 7 3 | 1 1 | 22 | | 0.694097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004627 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005071 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004627 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005071 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003657 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003657 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004086 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003494 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003118 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005739 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011144 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008859 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006540 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004038 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003168 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003272 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003578 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005497 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008244 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002947 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004086 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003494 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003118 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005739 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003272 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003578 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005497 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008244 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010640 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008859 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003521 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002947 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009985 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011144 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006540 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004038 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003168 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005155 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004508 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005155 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004508 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003409 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011140 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003472 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011140 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005997 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003493 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003338 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004059 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004263 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003577 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004353 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004658 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003225 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005234 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007458 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005683 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002915 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003115 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005901 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004214 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005544 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003300 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012133 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003663 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004566 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003460 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010852 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010852 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007985 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005217 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011140 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003409 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011140 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003472 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005997 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003493 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003338 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004059 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007458 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004263 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004353 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004658 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003225 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005234 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003577 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007458 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003115 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005683 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003300 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012133 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004214 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005544 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003460 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005901 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010852 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003663 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004566 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002915 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007985 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010852 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005217 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003494 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003494 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010640 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003521 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4055623424 11.0359127204
|
||
2 0.9219640989 25.0879193237
|
||
3 0.9528315340 25.9278649591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.838461487321510
|
||
@@ 6 2 -108.322059730803403
|
||
@@ 6 3 -108.291192295727882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0283 %
|
||
|
||
Double Excitation Contribution : 6.9717 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.955538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054523 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.170315 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108626 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192902
|
||
|
||
Printed all double excitations greater than 0.052808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4644 %
|
||
|
||
Double Excitation Contribution : 17.5356 %
|
||
|
||
||T1||/||T2|| : 2.1686
|
||
|
||
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 | 10 | | 0.877787 |
|
||
| 6 1 | 1 2 | 4 | | 0.200796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.291671 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.102183 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.154501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.181620
|
||
|
||
Printed all double excitations greater than 0.083751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1039 %
|
||
|
||
Double Excitation Contribution : 65.8961 %
|
||
|
||
||T1||/||T2|| : 0.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.124359 |
|
||
| 5 2 | 1 1 | 10 | | 0.391531 |
|
||
| 6 1 | 1 2 | 4 | | -0.392224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.543572 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.180014 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.507951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.116797
|
||
|
||
Printed all double excitations greater than 0.162353
|
||
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= 0.952832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405627 11.037680
|
||
2 0.922400 25.099769
|
||
3 0.954248 25.966399
|
||
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= 0.954248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405626 11.037657
|
||
2 0.922391 25.099525
|
||
3 0.954217 25.965575
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.289806477644831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0636 %
|
||
|
||
Double Excitation Contribution : 6.9364 %
|
||
|
||
||T1||/||T2|| : 3.6629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.955725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054461 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169784 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108249 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192939
|
||
|
||
Printed all double excitations greater than 0.052674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1779 %
|
||
|
||
Double Excitation Contribution : 16.8221 %
|
||
|
||
||T1||/||T2|| : 2.2236
|
||
|
||
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 | 10 | | 0.883137 |
|
||
| 6 1 | 1 2 | 4 | | 0.195964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.283158 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.103051 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.147475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.182404
|
||
|
||
Printed all double excitations greater than 0.082029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6415 %
|
||
|
||
Double Excitation Contribution : 66.3585 %
|
||
|
||
||T1||/||T2|| : 0.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.125944 |
|
||
| 5 2 | 1 1 | 10 | | 0.379421 |
|
||
| 6 1 | 1 2 | 4 | | -0.397298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.547322 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.180256 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.509023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.116003
|
||
|
||
Printed all double excitations greater than 0.162922
|
||
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= 0.922391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405659 11.038550
|
||
2 0.922595 25.105074
|
||
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= 0.922595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405659 11.038546
|
||
2 0.922593 25.105041
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.321430529794625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0804 %
|
||
|
||
Double Excitation Contribution : 6.9196 %
|
||
|
||
||T1||/||T2|| : 3.6677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.955814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054442 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169528 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108062 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192956
|
||
|
||
Printed all double excitations greater than 0.052610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5006 %
|
||
|
||
Double Excitation Contribution : 16.4994 %
|
||
|
||
||T1||/||T2|| : 2.2496
|
||
|
||
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 | 10 | | 0.885564 |
|
||
| 6 1 | 1 2 | 4 | | 0.193661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.279201 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.081385 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.103383 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.144274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.182757
|
||
|
||
Printed all double excitations greater than 0.081239
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406196 11.053163
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406196 11.053153
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.837827925704374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3041 %
|
||
|
||
Double Excitation Contribution : 6.6959 %
|
||
|
||
||T1||/||T2|| : 3.7329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.956997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054091 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.166128 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105612 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.061162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.193188
|
||
|
||
Printed all double excitations greater than 0.051753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 0.969158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3496534498 9.5145543632
|
||
2 0.8843102796 24.0633067795
|
||
3 0.9025176960 24.5587557834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.894370379919820
|
||
@@ 6 2 -108.359713550112787
|
||
@@ 6 3 -108.341506133686863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 1.1244 %
|
||
|
||
||T1||/||T2|| : 8.4225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.982485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034510 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061380 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033813 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1496 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8406 % / 51.0098 %
|
||
|
||
||T1||/||T2|| : 0.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | -0.579490 |
|
||
| 6 1 | 1 2 | 4 | | -0.137353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.472064 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.332672 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.499529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.121901
|
||
|
||
|
||
Printed all double excitations greater than 0.158556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7439 % / 5.5062 %
|
||
|
||
||T1||/||T2|| : 3.8730
|
||
|
||
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 | 10 | | 0.936414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.125907 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.071139 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.160377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.193649
|
||
|
||
|
||
Printed all double excitations greater than 0.050000
|
||
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= 0.902518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349740 9.516908
|
||
2 0.885902 24.106611
|
||
3 0.903012 24.572209
|
||
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= 0.903012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349740 9.516908
|
||
2 0.885891 24.106328
|
||
3 0.903010 24.572141
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.341014223468079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.1199 %
|
||
|
||
||T1||/||T2|| : 8.4394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.982513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034431 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061196 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033713 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198611
|
||
|
||
|
||
Printed all double excitations greater than 0.023534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.5270 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1391 % / 48.3339 %
|
||
|
||
||T1||/||T2|| : 0.8255
|
||
|
||
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 | 10 | | -0.609920 |
|
||
| 6 1 | 1 2 | 4 | | -0.129114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.460918 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.322429 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.484466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.127322
|
||
|
||
|
||
Printed all double excitations greater than 0.154237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8372 % / 5.8755 %
|
||
|
||
||T1||/||T2|| : 3.7279
|
||
|
||
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 | 10 | | 0.932902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.125589 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.077213 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.169512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.193171
|
||
|
||
|
||
Printed all double excitations greater than 0.051818
|
||
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= 0.885891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349760 9.517457
|
||
2 0.886281 24.116939
|
||
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= 0.886281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349760 9.517457
|
||
2 0.886275 24.116772
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.357748751028922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2645 % / 1.1190 %
|
||
|
||
||T1||/||T2|| : 8.4429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.982519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034415 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061160 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033693 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.4322 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9535 % / 47.6143 %
|
||
|
||
||T1||/||T2|| : 0.8411
|
||
|
||
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 | 10 | | -0.617826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.457871 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.319665 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.480335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.128736
|
||
|
||
|
||
Printed all double excitations greater than 0.153059
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350401 9.534895
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350401 9.534894
|
||
|
||
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 -108.893622906950341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.0891 %
|
||
|
||
||T1||/||T2|| : 8.5580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.982714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033878 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059912 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032975 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4055623424 11.0359127204
|
||
2 0.9219640989 25.0879193237
|
||
3 0.9528315340 25.9278649591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.838461487321524
|
||
@@ 7 2 -108.322059730803403
|
||
@@ 7 3 -108.291192295727882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0283 %
|
||
|
||
Double Excitation Contribution : 6.9717 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.955538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054523 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.170315 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108626 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192902
|
||
|
||
Printed all double excitations greater than 0.052808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4644 %
|
||
|
||
Double Excitation Contribution : 17.5356 %
|
||
|
||
||T1||/||T2|| : 2.1686
|
||
|
||
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 | 11 | | 0.877787 |
|
||
| 7 1 | 1 2 | 4 | | 0.200796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.291671 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.154501 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.102183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.181620
|
||
|
||
Printed all double excitations greater than 0.083751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1039 %
|
||
|
||
Double Excitation Contribution : 65.8961 %
|
||
|
||
||T1||/||T2|| : 0.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.124359 |
|
||
| 5 3 | 1 1 | 11 | | 0.391531 |
|
||
| 7 1 | 1 2 | 4 | | -0.392224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.543572 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.180014 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.507951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.116797
|
||
|
||
Printed all double excitations greater than 0.162353
|
||
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= 0.952832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405627 11.037680
|
||
2 0.922400 25.099769
|
||
3 0.954248 25.966399
|
||
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= 0.954248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405626 11.037657
|
||
2 0.922391 25.099525
|
||
3 0.954217 25.965575
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.289806477644831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0636 %
|
||
|
||
Double Excitation Contribution : 6.9364 %
|
||
|
||
||T1||/||T2|| : 3.6629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.955725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054461 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169784 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108249 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192939
|
||
|
||
Printed all double excitations greater than 0.052674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1779 %
|
||
|
||
Double Excitation Contribution : 16.8221 %
|
||
|
||
||T1||/||T2|| : 2.2236
|
||
|
||
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 | 11 | | 0.883137 |
|
||
| 7 1 | 1 2 | 4 | | 0.195964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.283158 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.147475 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.103051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.182404
|
||
|
||
Printed all double excitations greater than 0.082029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6415 %
|
||
|
||
Double Excitation Contribution : 66.3585 %
|
||
|
||
||T1||/||T2|| : 0.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.125944 |
|
||
| 5 3 | 1 1 | 11 | | 0.379421 |
|
||
| 7 1 | 1 2 | 4 | | -0.397298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.547322 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.180256 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.509023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.116003
|
||
|
||
Printed all double excitations greater than 0.162922
|
||
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= 0.922391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405659 11.038550
|
||
2 0.922595 25.105074
|
||
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= 0.922595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405659 11.038546
|
||
2 0.922593 25.105041
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.321430529794625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0804 %
|
||
|
||
Double Excitation Contribution : 6.9196 %
|
||
|
||
||T1||/||T2|| : 3.6677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.955814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054442 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169528 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108062 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192956
|
||
|
||
Printed all double excitations greater than 0.052610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5006 %
|
||
|
||
Double Excitation Contribution : 16.4994 %
|
||
|
||
||T1||/||T2|| : 2.2496
|
||
|
||
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 | 11 | | 0.885564 |
|
||
| 7 1 | 1 2 | 4 | | 0.193661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.279201 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.081385 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.144274 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.103383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.182757
|
||
|
||
Printed all double excitations greater than 0.081239
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406196 11.053163
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406196 11.053153
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.837827925704374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3041 %
|
||
|
||
Double Excitation Contribution : 6.6959 %
|
||
|
||
||T1||/||T2|| : 3.7329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.956997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054091 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.166128 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105612 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.061162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.193188
|
||
|
||
Printed all double excitations greater than 0.051753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 0.969158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3496534498 9.5145543632
|
||
2 0.8843102796 24.0633067795
|
||
3 0.9025176960 24.5587557834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.894370379919820
|
||
@@ 7 2 -108.359713550112787
|
||
@@ 7 3 -108.341506133686863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 1.1244 %
|
||
|
||
||T1||/||T2|| : 8.4225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.982485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034510 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033813 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061380 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1496 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8406 % / 51.0098 %
|
||
|
||
||T1||/||T2|| : 0.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | -0.579490 |
|
||
| 7 1 | 1 2 | 4 | | -0.137353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.472064 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.332672 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.499529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.121901
|
||
|
||
|
||
Printed all double excitations greater than 0.158556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7439 % / 5.5062 %
|
||
|
||
||T1||/||T2|| : 3.8730
|
||
|
||
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 | 11 | | 0.936414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.071139 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.160377 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.125907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.193649
|
||
|
||
|
||
Printed all double excitations greater than 0.050000
|
||
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= 0.902518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349740 9.516908
|
||
2 0.885902 24.106611
|
||
3 0.903012 24.572209
|
||
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= 0.903012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349740 9.516908
|
||
2 0.885891 24.106328
|
||
3 0.903010 24.572141
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.341014223468079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.1199 %
|
||
|
||
||T1||/||T2|| : 8.4394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.982513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034431 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033713 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061196 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198611
|
||
|
||
|
||
Printed all double excitations greater than 0.023534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.5270 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1391 % / 48.3339 %
|
||
|
||
||T1||/||T2|| : 0.8255
|
||
|
||
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 | 11 | | -0.609920 |
|
||
| 7 1 | 1 2 | 4 | | -0.129114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.460918 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.322429 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.484466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.127322
|
||
|
||
|
||
Printed all double excitations greater than 0.154237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8372 % / 5.8755 %
|
||
|
||
||T1||/||T2|| : 3.7279
|
||
|
||
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 | 11 | | 0.932902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.077213 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.169512 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.125589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.193171
|
||
|
||
|
||
Printed all double excitations greater than 0.051818
|
||
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= 0.885891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349760 9.517457
|
||
2 0.886281 24.116939
|
||
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= 0.886281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349760 9.517457
|
||
2 0.886275 24.116772
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.357748751028922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2645 % / 1.1190 %
|
||
|
||
||T1||/||T2|| : 8.4429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.982519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034415 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033693 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061160 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.4322 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9535 % / 47.6143 %
|
||
|
||
||T1||/||T2|| : 0.8411
|
||
|
||
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 | 11 | | -0.617826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.457871 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.319665 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.480335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.128736
|
||
|
||
|
||
Printed all double excitations greater than 0.153059
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350401 9.534895
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350401 9.534894
|
||
|
||
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 -108.893622906950341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.0891 %
|
||
|
||
||T1||/||T2|| : 8.5580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.982714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033878 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032975 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059912 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 1.102345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4515285010 12.2867155213
|
||
2 0.4634322363 12.6106326380
|
||
3 1.0007387027 27.2314853329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.792495328773754
|
||
@@ 8 2 -108.780591593403202
|
||
@@ 8 3 -108.243285127031783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution : 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9816
|
||
|
||
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 | 7 | | 0.693788 |
|
||
| 7 2 | 1 1 | 4 | | -0.693788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006976 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006976 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008482 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009724 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008482 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009724 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012947 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008873 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015099 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014283 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010278 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020905 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013973 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014842 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007016 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013062 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008276 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007016 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012947 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008873 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010278 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020905 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015099 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014283 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013973 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013062 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008276 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014842 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009393 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008270 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009393 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008270 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022075 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006041 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022075 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011334 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007556 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008341 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014770 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006477 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008857 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009673 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006786 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010100 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014770 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010546 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005954 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009121 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007918 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007918 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006315 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010546 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009121 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021820 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006240 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021820 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006315 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010820 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006041 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022075 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022075 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011334 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007556 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008341 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006477 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008857 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009673 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006786 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010100 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014770 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014770 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006315 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010546 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005954 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009121 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009121 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010546 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006240 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021820 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007918 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007918 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006315 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021820 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010820 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012947 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010554 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013973 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006665 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.014232 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016112 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008873 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009416 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018759 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012249 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008148 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006569 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009086 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017176 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005971 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006148 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020539 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008873 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010554 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009086 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012947 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017176 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.014232 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009416 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020539 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012249 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008148 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006569 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005971 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006148 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013973 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018759 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006665 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
Printed all double excitations greater than 0.005671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3483 %
|
||
|
||
Double Excitation Contribution : 3.6517 %
|
||
|
||
||T1||/||T2|| : 5.1366
|
||
|
||
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 | 7 | | 0.689136 |
|
||
| 7 2 | 1 1 | 4 | | 0.689136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.044180 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079699 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.044180 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196314
|
||
|
||
Printed all double excitations greater than 0.038219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0223 %
|
||
|
||
Double Excitation Contribution : 99.9777 %
|
||
|
||
||T1||/||T2|| : 0.0149
|
||
|
||
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 | 7 | | 0.010439 |
|
||
| 7 2 | 1 1 | 4 | | -0.010439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682266 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.002988
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
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= 1.000739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451974 12.298849
|
||
2 0.464013 12.626448
|
||
3 1.003918 27.317987
|
||
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= 1.003918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451962 12.298500
|
||
2 0.463997 12.625991
|
||
3 1.003822 27.315374
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.240202256935575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution : 2.0091 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
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 | 7 | | 0.693779 |
|
||
| 7 2 | 1 1 | 4 | | -0.693779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006980 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006980 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008484 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009729 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008484 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009729 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012940 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008865 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015124 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014325 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010300 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020933 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013964 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014836 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007022 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013055 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008278 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007022 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012940 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008865 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010300 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020933 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015124 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014325 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013964 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013055 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008278 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014836 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009400 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008278 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009400 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008278 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022065 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006037 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022065 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011312 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007544 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008338 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014762 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006468 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008854 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009670 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006768 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010100 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014762 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010542 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005948 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009122 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007917 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007917 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006316 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010542 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009122 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021811 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006241 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021811 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006316 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010821 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006037 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022065 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022065 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011312 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007544 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008338 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006468 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008854 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009670 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006768 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010100 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014762 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014762 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006316 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010542 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005948 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009122 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009122 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010542 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006241 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021811 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007917 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007917 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006316 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021811 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010821 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012940 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010607 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013964 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006656 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.014172 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016096 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008865 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009374 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018738 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012236 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008144 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006566 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009009 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017216 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005955 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006131 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020519 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008865 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010607 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009009 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012940 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017216 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.014172 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009374 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020519 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012236 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008144 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006566 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005955 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006131 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013964 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018738 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006656 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
Printed all double excitations greater than 0.005670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3755 %
|
||
|
||
Double Excitation Contribution : 3.6245 %
|
||
|
||
||T1||/||T2|| : 5.1566
|
||
|
||
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 | 7 | | 0.689220 |
|
||
| 7 2 | 1 1 | 4 | | 0.689220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.044072 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078925 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.044072 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0217 %
|
||
|
||
Double Excitation Contribution : 99.9783 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
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 | 7 | | 0.010325 |
|
||
| 7 2 | 1 1 | 4 | | -0.010325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682291 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.002949
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
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= 0.463997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453838 12.349552
|
||
2 0.466374 12.690688
|
||
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= 0.466374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453831 12.349374
|
||
2 0.466366 12.690464
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.777657841515577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9976 %
|
||
|
||
Double Excitation Contribution : 2.0024 %
|
||
|
||
||T1||/||T2|| : 6.9957
|
||
|
||
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 | 7 | | 0.693750 |
|
||
| 7 2 | 1 1 | 4 | | -0.693750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006997 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006997 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008490 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009749 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008490 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009749 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012901 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008831 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015228 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014472 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010391 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021029 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013927 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014809 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007045 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013026 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008287 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007045 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012901 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008831 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010391 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021029 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015228 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014472 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013927 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013026 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008287 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014809 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009423 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008314 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009423 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008314 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022018 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006016 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022018 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011205 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007483 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008328 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014730 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006426 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008834 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009654 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006688 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010092 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014730 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010524 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005921 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009124 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007914 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007914 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006317 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010524 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009124 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021772 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006246 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021772 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006317 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010815 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006016 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022018 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022018 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011205 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007483 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008328 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006426 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008834 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009654 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006688 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010092 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014730 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014730 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006317 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010524 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005921 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009124 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009124 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010524 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006246 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021772 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007914 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007914 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006317 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021772 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010815 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012901 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010803 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013927 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006619 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013912 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016026 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008831 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009191 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018642 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012179 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008133 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006549 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008682 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017361 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005895 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006057 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020425 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008831 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010803 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008682 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012901 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017361 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013912 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009191 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020425 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012179 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008133 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006549 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005895 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006057 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013927 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018642 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006619 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
Printed all double excitations greater than 0.005660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4811 %
|
||
|
||
Double Excitation Contribution : 3.5189 %
|
||
|
||
||T1||/||T2|| : 5.2362
|
||
|
||
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 | 7 | | 0.689546 |
|
||
| 7 2 | 1 1 | 4 | | 0.689546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043620 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.075922 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043620 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.075922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037518
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453866 12.350309
|
||
|
||
Converged root to diff. -0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.790158315252427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9976 %
|
||
|
||
Double Excitation Contribution : 2.0024 %
|
||
|
||
||T1||/||T2|| : 6.9957
|
||
|
||
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 | 7 | | 0.693750 |
|
||
| 7 2 | 1 1 | 4 | | -0.693750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006997 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006997 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008490 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009749 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008490 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009749 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012901 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008831 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015228 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014472 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010391 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021029 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013927 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014809 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007045 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013026 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008287 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007045 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012901 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008831 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010391 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021029 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015228 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014472 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013927 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013026 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008287 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014809 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009423 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008314 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009423 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008314 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022018 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006016 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022018 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011205 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007483 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008328 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014730 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006426 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008834 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009654 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006688 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010092 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014730 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010524 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005921 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009124 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007914 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007914 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006317 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010524 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009124 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021772 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006246 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021772 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006317 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010815 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006016 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022018 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022018 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011205 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007483 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008328 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006426 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008834 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009654 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006688 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010092 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014730 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014730 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006317 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010524 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005921 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009124 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009124 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010524 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006246 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021772 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007914 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007914 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006317 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021772 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010815 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012901 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010803 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013927 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006619 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013912 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016026 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008831 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009191 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018642 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012179 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008133 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006549 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008682 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017361 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005895 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006057 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020425 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008831 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010803 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008682 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012901 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017361 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013912 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009191 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020425 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012179 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008133 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006549 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005895 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006057 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013927 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018642 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006619 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
Printed all double excitations greater than 0.005660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4115703236 11.1993982036
|
||
2 0.4413894960 12.0108191623
|
||
3 0.8418752033 22.9085896147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.832453506179036
|
||
@@ 8 2 -108.802634333715545
|
||
@@ 8 3 -108.402148626401001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.4513 %
|
||
|
||
||T1||/||T2|| : 13.5127
|
||
|
||
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 | 7 | | 0.696755 |
|
||
| 7 2 | 1 1 | 4 | | 0.696755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003806 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003806 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004472 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005083 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004472 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005083 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003710 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004965 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006407 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008295 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008501 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003975 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003207 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007242 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004015 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003207 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003710 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007164 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008295 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004241 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008501 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004965 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006407 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003256 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007242 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004015 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003975 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004950 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004321 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004950 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004321 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003428 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004720 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003526 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005783 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003688 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003649 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004148 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007373 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004195 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004474 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004744 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003304 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005187 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003744 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003170 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003110 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005533 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004003 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003313 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004114 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005288 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004513 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006078 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004050 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003780 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005848 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003873 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012810 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003725 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004665 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003175 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010663 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002997 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003758 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005139 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003428 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004720 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003526 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005783 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003688 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003649 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004148 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004195 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003744 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004474 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004744 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003304 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005187 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003170 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007373 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002997 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005288 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005533 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004513 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003110 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003758 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003873 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012810 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003780 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005848 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003175 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010663 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003725 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004665 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004003 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006078 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003313 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004114 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004050 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005139 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004714 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006710 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005014 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006948 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003466 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003393 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003333 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006623 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005328 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008185 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003208 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004418 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004173 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006302 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006158 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004318 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003228 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004445 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006902 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005938 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003148 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003051 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010204 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003208 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004418 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004445 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007164 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004241 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005014 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006902 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004714 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006710 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005938 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003333 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006623 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004172 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003256 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010204 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006158 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004318 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003228 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003148 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003051 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006948 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006302 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003466 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003393 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005328 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.002952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1188 % / 0.9434 %
|
||
|
||
||T1||/||T2|| : 9.6508
|
||
|
||
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 | 7 | | 0.696877 |
|
||
| 7 2 | 1 1 | 4 | | -0.696877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022449 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040475 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022449 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4330 % / 98.3833 %
|
||
|
||
||T1||/||T2|| : 0.1094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.065017 |
|
||
| 8 1 | 1 3 | 3 | | 0.087042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.688598 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.688598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.021760
|
||
|
||
|
||
Printed all double excitations greater than 0.198813
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411820 11.206190
|
||
2 0.441777 12.021355
|
||
3 0.843703 22.958326
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411815 11.206057
|
||
2 0.441770 12.021174
|
||
3 0.843663 22.957250
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.400360390079186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0932 % / 0.4508 %
|
||
|
||
||T1||/||T2|| : 13.5217
|
||
|
||
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 | 7 | | 0.696751 |
|
||
| 7 2 | 1 1 | 4 | | 0.696751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003806 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003806 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004473 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005084 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004473 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005084 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003707 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004966 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006417 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008289 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008506 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003973 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003208 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007236 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004015 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003208 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003707 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007137 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008289 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004232 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008506 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004966 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006417 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003253 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007236 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004015 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003973 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004953 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004324 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004953 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004324 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011369 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003423 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004718 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003525 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005775 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003685 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003647 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007368 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004193 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004472 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004742 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003296 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005186 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003745 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003170 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003109 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005534 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004002 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003314 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004114 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005286 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004512 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006072 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004048 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003768 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005837 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003852 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012790 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003724 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004661 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003174 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010656 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003756 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005138 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003423 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004718 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003525 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011369 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005775 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003685 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003647 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004193 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003745 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004472 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004742 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003296 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005186 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003170 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007368 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005286 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005534 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004512 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003109 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003756 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003852 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012790 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003768 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005837 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003174 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010656 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003724 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004661 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004002 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006072 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003314 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004114 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004048 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005138 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004712 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006706 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005025 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006945 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003462 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003388 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003318 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006611 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005326 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008180 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004414 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004168 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006295 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006152 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004318 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003226 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004442 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006877 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005948 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003144 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003046 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010194 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004414 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004442 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007137 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004232 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005025 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006877 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004712 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006706 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005948 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003318 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006611 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004168 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003253 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010194 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006152 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004318 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003226 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003144 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003046 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006945 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006295 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003462 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003388 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005326 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.002950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1186 % / 0.9378 %
|
||
|
||
||T1||/||T2|| : 9.6779
|
||
|
||
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 | 7 | | 0.696888 |
|
||
| 7 2 | 1 1 | 4 | | -0.696889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022398 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040191 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022398 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4313 % / 98.3793 %
|
||
|
||
||T1||/||T2|| : 0.1097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.065227 |
|
||
| 8 1 | 1 3 | 3 | | 0.087219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.688579 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.688579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.021812
|
||
|
||
|
||
Printed all double excitations greater than 0.198807
|
||
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= 0.441770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412842 11.234008
|
||
2 0.443371 12.064738
|
||
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= 0.443371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412839 11.233920
|
||
2 0.443367 12.064621
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.800657145769705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0925 % / 0.4486 %
|
||
|
||
||T1||/||T2|| : 13.5581
|
||
|
||
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 | 7 | | 0.696718 |
|
||
| 7 2 | 1 1 | 4 | | 0.696718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003813 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003813 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004474 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005089 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004474 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005089 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003701 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004984 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006449 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008281 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008521 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003965 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003215 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007214 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004014 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003215 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003701 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007045 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008281 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004197 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008521 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004984 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006449 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003236 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007214 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004014 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003965 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004960 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004334 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004960 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004334 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003407 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004708 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003522 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005740 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003665 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003643 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007354 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004168 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004468 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004736 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003269 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005184 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003738 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003171 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003102 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005540 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004001 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003318 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004112 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005279 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004510 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006049 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004043 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003724 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005798 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003786 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012685 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003711 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004638 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003170 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010635 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003752 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005135 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003407 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004708 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003522 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005740 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003665 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003643 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004168 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003738 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004468 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004736 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003269 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005184 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003171 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007354 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005279 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005540 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004510 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003102 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003752 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003786 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012685 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003724 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005798 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003170 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010635 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003711 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004638 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004001 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006049 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003318 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004112 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004043 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005135 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004708 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006692 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005065 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006931 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003449 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003375 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003244 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006532 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005307 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008157 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004401 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004127 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006269 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006129 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004316 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003222 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004429 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006773 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005987 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003132 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003023 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010153 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004401 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004429 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007045 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004197 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005065 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006773 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004708 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006692 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005987 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003244 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006532 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004127 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003236 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010153 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006129 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004316 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003222 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003132 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003023 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006931 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006269 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003449 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003375 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005307 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.9147 %
|
||
|
||
||T1||/||T2|| : 9.7913
|
||
|
||
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 | 7 | | 0.696935 |
|
||
| 7 2 | 1 1 | 4 | | -0.696935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022218 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039029 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022218 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020321
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412900 11.235579
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.831123898251263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0925 % / 0.4486 %
|
||
|
||
||T1||/||T2|| : 13.5581
|
||
|
||
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 | 7 | | 0.696718 |
|
||
| 7 2 | 1 1 | 4 | | 0.696718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003813 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003813 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004474 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005089 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004474 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005089 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003701 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004984 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006449 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008281 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008521 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003965 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003215 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007214 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004014 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003215 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003701 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007045 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008281 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004197 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008521 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004984 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006449 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003236 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007214 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004014 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003965 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004960 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004334 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004960 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004334 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003407 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004708 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003522 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005740 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003665 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003643 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007354 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004168 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004468 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004736 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003269 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005184 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003738 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003171 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003102 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005540 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004001 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003318 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004112 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005279 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004510 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006049 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004043 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003724 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005798 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003786 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012685 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003711 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004638 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003170 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010635 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003752 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005135 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003407 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004708 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003522 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005740 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003665 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003643 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004168 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003738 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004468 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004736 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003269 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005184 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003171 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007354 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005279 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005540 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004510 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003102 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003752 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003786 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012685 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003724 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005798 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003170 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010635 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003711 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004638 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004001 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006049 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003318 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004112 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004043 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005135 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004708 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006692 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005065 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006931 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003449 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003375 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003244 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006532 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005307 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008157 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004401 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004127 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006269 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006129 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004316 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003222 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004429 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006773 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005987 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003132 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003023 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010153 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004401 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004429 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007045 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004197 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005065 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006773 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004708 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006692 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005987 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003244 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006532 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004127 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003236 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010153 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006129 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004316 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003222 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003132 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003023 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006931 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006269 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003449 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003375 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005307 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
Total MP2 energy: -109.2262756118
|
||
Total CC2 energy: -109.2294910583
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9541744 | 25.96441 | 209417.077 | 94.92 |
|
||
| ^1Ag | 2 | 0.9938701 | 27.04458 | 218129.268 | 95.73 |
|
||
| ^1Ag | 3 | 1.0767525 | 29.29992 | 236319.847 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8794328 | 23.93058 | 193013.185 | 99.26 |
|
||
| ^3Ag | 2 | 0.9636686 | 26.22276 | 211500.802 | 98.72 |
|
||
| ^3Ag | 3 | 1.0055315 | 27.36190 | 220688.659 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5602820 | 15.24605 | 122967.690 | 94.36 |
|
||
| ^1B3u | 2 | 1.0039784 | 27.31964 | 220347.789 | 95.69 |
|
||
| ^1B3u | 3 | 1.0728385 | 29.19342 | 235460.835 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4542385 | 12.36046 | 99693.820 | 98.82 |
|
||
| ^3B3u | 2 | 0.9789817 | 26.63945 | 214861.655 | 98.73 |
|
||
| ^3B3u | 3 | 1.0330145 | 28.10976 | 226720.480 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5602820 | 15.24605 | 122967.690 | 94.36 |
|
||
| ^1B2u | 2 | 1.0039784 | 27.31964 | 220347.789 | 95.69 |
|
||
| ^1B2u | 3 | 1.0728385 | 29.19342 | 235460.835 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4542385 | 12.36046 | 99693.820 | 98.82 |
|
||
| ^3B2u | 2 | 0.9789817 | 26.63945 | 214861.655 | 98.73 |
|
||
| ^3B2u | 3 | 1.0330145 | 28.10976 | 226720.480 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0804396 | 29.40026 | 237129.091 | 97.11 |
|
||
| ^1B1g | 2 | 1.0835082 | 29.48376 | 237802.555 | 97.38 |
|
||
| ^1B1g | 3 | 1.7027471 | 46.33410 | 373709.780 | 12.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0575526 | 28.77747 | 232105.970 | 99.30 |
|
||
| ^3B1g | 2 | 1.0838607 | 29.49335 | 237879.918 | 99.19 |
|
||
| ^3B1g | 3 | 1.7215293 | 46.84520 | 377832.004 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4807931 | 13.08305 | 105521.894 | 98.21 |
|
||
| ^1B1u | 2 | 0.6904422 | 18.78789 | 151534.547 | 97.90 |
|
||
| ^1B1u | 3 | 0.8457340 | 23.01359 | 185617.152 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3776868 | 10.27738 | 82892.672 | 99.61 |
|
||
| ^3B1u | 2 | 0.4221433 | 11.48710 | 92649.749 | 99.59 |
|
||
| ^3B1u | 3 | 0.7988685 | 21.73832 | 175331.370 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4097753 | 11.15055 | 89935.293 | 96.06 |
|
||
| ^1B2g | 2 | 0.9491465 | 25.82759 | 208313.582 | 97.06 |
|
||
| ^1B2g | 3 | 1.1003392 | 29.94175 | 241496.537 | 94.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3538863 | 9.62974 | 77669.072 | 99.04 |
|
||
| ^3B2g | 2 | 0.9224780 | 25.10190 | 202460.510 | 99.20 |
|
||
| ^3B2g | 3 | 1.0815851 | 29.43143 | 237380.488 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4097753 | 11.15055 | 89935.293 | 96.06 |
|
||
| ^1B3g | 2 | 0.9491465 | 25.82759 | 208313.582 | 97.06 |
|
||
| ^1B3g | 3 | 1.1003392 | 29.94175 | 241496.537 | 94.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3538863 | 9.62974 | 77669.072 | 99.04 |
|
||
| ^3B3g | 2 | 0.9224780 | 25.10190 | 202460.510 | 99.20 |
|
||
| ^3B3g | 3 | 1.0815851 | 29.43143 | 237380.488 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4624085 | 12.58278 | 101486.935 | 98.58 |
|
||
| ^1Au | 2 | 0.4807930 | 13.08304 | 105521.873 | 98.21 |
|
||
| ^1Au | 3 | 1.2894304 | 35.08719 | 282997.252 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4221442 | 11.48713 | 92649.952 | 99.59 |
|
||
| ^3Au | 2 | 0.4594739 | 12.50292 | 100842.859 | 99.44 |
|
||
| ^3Au | 3 | 1.2727305 | 34.63276 | 279332.058 | 98.80 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2753166398
|
||
2 ^1Ag -108.2356209769
|
||
3 ^1Ag -108.1527385975
|
||
1 ^3Ag -108.3500582724
|
||
2 ^3Ag -108.2658224901
|
||
3 ^3Ag -108.2239595316
|
||
1 ^1B3u -108.6692090313
|
||
2 ^1B3u -108.2255126523
|
||
3 ^1B3u -108.1566525472
|
||
1 ^3B3u -108.7752525894
|
||
2 ^3B3u -108.2505093139
|
||
3 ^3B3u -108.1964765333
|
||
1 ^1B2u -108.6692090313
|
||
2 ^1B2u -108.2255126523
|
||
3 ^1B2u -108.1566525472
|
||
1 ^3B2u -108.7752525894
|
||
2 ^3B2u -108.2505093139
|
||
3 ^3B2u -108.1964765333
|
||
1 ^1B1g -108.1490514132
|
||
2 ^1B1g -108.1459828827
|
||
3 ^1B1g -107.5267439964
|
||
1 ^3B1g -108.1719384372
|
||
2 ^3B1g -108.1456303910
|
||
3 ^3B1g -107.5079617632
|
||
1 ^1B1u -108.7486979277
|
||
2 ^1B1u -108.5390488553
|
||
3 ^1B1u -108.3837570794
|
||
1 ^3B1u -108.8518042530
|
||
2 ^3B1u -108.8073477351
|
||
3 ^3B1u -108.4306225506
|
||
1 ^1B2g -108.8197157086
|
||
2 ^1B2g -108.2803445331
|
||
3 ^1B2g -108.1291518632
|
||
1 ^3B2g -108.8756047265
|
||
2 ^3B2g -108.3070130895
|
||
3 ^3B2g -108.1479059626
|
||
1 ^1B3g -108.8197157086
|
||
2 ^1B3g -108.2803445331
|
||
3 ^1B3g -108.1291518632
|
||
1 ^3B3g -108.8756047265
|
||
2 ^3B3g -108.3070130895
|
||
3 ^3B3g -108.1479059626
|
||
1 ^1Au -108.7670825531
|
||
2 ^1Au -108.7486980235
|
||
3 ^1Au -107.9400606913
|
||
1 ^3Au -108.8073468106
|
||
2 ^3Au -108.7700171809
|
||
3 ^3Au -107.9567605418
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
Total RSTAR energy: -109.2294910583
|
||
Total CCSD energy: -109.2339730500
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9036674 | 24.59004 | 198332.070 | 24.90 |
|
||
| ^1Ag | 2 | 0.9087851 | 24.72930 | 199455.274 | 3.49 |
|
||
| ^1Ag | 3 | 0.9576516 | 26.05903 | 210180.234 | 85.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8745330 | 23.79725 | 191937.795 | 98.78 |
|
||
| ^3Ag | 2 | 0.9615852 | 26.16606 | 211043.561 | 98.56 |
|
||
| ^3Ag | 3 | 1.0080254 | 27.42977 | 221236.002 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5451199 | 14.83347 | 119639.983 | 88.58 |
|
||
| ^1B3u | 2 | 0.9478925 | 25.79347 | 208038.352 | 15.17 |
|
||
| ^1B3u | 3 | 0.9989001 | 27.18146 | 219233.237 | 74.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4488598 | 12.21410 | 98513.330 | 98.33 |
|
||
| ^3B3u | 2 | 0.8685836 | 23.63536 | 190632.068 | 7.45 |
|
||
| ^3B3u | 3 | 0.9471004 | 25.77191 | 207864.502 | 4.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5451199 | 14.83347 | 119639.983 | 88.58 |
|
||
| ^1B2u | 2 | 0.9478925 | 25.79347 | 208038.352 | 15.17 |
|
||
| ^1B2u | 3 | 0.9989001 | 27.18146 | 219233.237 | 74.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4488598 | 12.21410 | 98513.330 | 98.33 |
|
||
| ^3B2u | 2 | 0.8685836 | 23.63536 | 190632.068 | 7.45 |
|
||
| ^3B2u | 3 | 0.9471004 | 25.77191 | 207864.502 | 4.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8866155 | 24.12603 | 194589.599 | 0.33 |
|
||
| ^1B1g | 2 | 1.0300011 | 28.02776 | 226059.115 | 60.72 |
|
||
| ^1B1g | 3 | 1.0489764 | 28.54410 | 230223.711 | 78.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8570704 | 23.32207 | 188105.215 | 0.00 |
|
||
| ^3B1g | 2 | 0.9120955 | 24.81938 | 200181.814 | 1.85 |
|
||
| ^3B1g | 3 | 0.9685632 | 26.35595 | 212575.051 | 9.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4714213 | 12.82803 | 103465.014 | 96.85 |
|
||
| ^1B1u | 2 | 0.6914883 | 18.81635 | 151764.135 | 97.01 |
|
||
| ^1B1u | 3 | 0.8476911 | 23.06685 | 186046.693 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3660187 | 9.95988 | 80331.828 | 99.52 |
|
||
| ^3B1u | 2 | 0.4148863 | 11.28963 | 91057.020 | 99.48 |
|
||
| ^3B1u | 3 | 0.7951968 | 21.63840 | 174525.516 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4073642 | 11.08494 | 89406.102 | 94.40 |
|
||
| ^1B2g | 2 | 0.9339193 | 25.41324 | 204971.590 | 93.10 |
|
||
| ^1B2g | 3 | 1.0167446 | 27.66703 | 223149.640 | 40.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3514302 | 9.56290 | 77130.022 | 98.84 |
|
||
| ^3B2g | 2 | 0.9090166 | 24.73560 | 199506.089 | 98.07 |
|
||
| ^3B2g | 3 | 0.9691580 | 26.37213 | 212705.582 | 26.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4073642 | 11.08494 | 89406.102 | 94.40 |
|
||
| ^1B3g | 2 | 0.9339193 | 25.41324 | 204971.590 | 93.10 |
|
||
| ^1B3g | 3 | 1.0167446 | 27.66703 | 223149.640 | 40.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3514302 | 9.56290 | 77130.022 | 98.84 |
|
||
| ^3B3g | 2 | 0.9090166 | 24.73560 | 199506.089 | 98.07 |
|
||
| ^3B3g | 3 | 0.9691580 | 26.37213 | 212705.582 | 26.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4574800 | 12.44866 | 100405.258 | 98.04 |
|
||
| ^1Au | 2 | 0.4714212 | 12.82802 | 103464.985 | 96.85 |
|
||
| ^1Au | 3 | 1.1023445 | 29.99632 | 241936.656 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4148863 | 11.28963 | 91057.017 | 99.48 |
|
||
| ^3Au | 2 | 0.4483854 | 12.20119 | 98409.228 | 99.10 |
|
||
| ^3Au | 3 | 0.9228165 | 25.11111 | 202534.803 | 1.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3303056371
|
||
2 ^1Ag -108.3251879439
|
||
3 ^1Ag -108.2763214333
|
||
1 ^3Ag -108.3594400987
|
||
2 ^3Ag -108.2723878263
|
||
3 ^3Ag -108.2259476473
|
||
1 ^1B3u -108.6888531718
|
||
2 ^1B3u -108.2860805633
|
||
3 ^1B3u -108.2350729158
|
||
1 ^3B3u -108.7851132889
|
||
2 ^3B3u -108.3653894313
|
||
3 ^3B3u -108.2868726823
|
||
1 ^1B2u -108.6888531718
|
||
2 ^1B2u -108.2860805633
|
||
3 ^1B2u -108.2350729158
|
||
1 ^3B2u -108.7851132889
|
||
2 ^3B2u -108.3653894313
|
||
3 ^3B2u -108.2868726823
|
||
1 ^1B1g -108.3473575913
|
||
2 ^1B1g -108.2039719267
|
||
3 ^1B1g -108.1849966286
|
||
1 ^3B1g -108.3769026182
|
||
2 ^3B1g -108.3218775855
|
||
3 ^3B1g -108.2654098444
|
||
1 ^1B1u -108.7625517571
|
||
2 ^1B1u -108.5424847669
|
||
3 ^1B1u -108.3862819355
|
||
1 ^3B1u -108.8679543051
|
||
2 ^3B1u -108.8190867347
|
||
3 ^3B1u -108.4387762815
|
||
1 ^1B2g -108.8266088716
|
||
2 ^1B2g -108.3000537585
|
||
3 ^1B2g -108.2172284714
|
||
1 ^3B2g -108.8825428091
|
||
2 ^3B2g -108.3249564136
|
||
3 ^3B2g -108.2648150978
|
||
1 ^1B3g -108.8266088716
|
||
2 ^1B3g -108.3000537585
|
||
3 ^1B3g -108.2172284714
|
||
1 ^3B3g -108.8825428091
|
||
2 ^3B3g -108.3249564136
|
||
3 ^3B3g -108.2648150978
|
||
1 ^1Au -108.7764930283
|
||
2 ^1Au -108.7625518854
|
||
3 ^1Au -108.1316285255
|
||
1 ^3Au -108.8190867500
|
||
2 ^3Au -108.7855876112
|
||
3 ^3Au -108.3111565797
|
||
|
||
|
||
Total SCF energy: -108.9340482108
|
||
Total RSTAR energy: -109.2339730500
|
||
Total CC3 energy: -109.2440238297
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8270566 | 22.50536 | 181517.948 | 2.56 |
|
||
| ^1Ag | 2 | 0.8371377 | 22.77968 | 183730.496 | 3.05 |
|
||
| ^1Ag | 3 | 0.9484765 | 25.80936 | 208166.538 | 87.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8417227 | 22.90444 | 184736.776 | 0.75 |
|
||
| ^3Ag | 2 | 0.8722414 | 23.73490 | 191434.866 | 98.47 |
|
||
| ^3Ag | 3 | 0.9606216 | 26.13984 | 210832.073 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5406226 | 14.71109 | 118652.943 | 84.47 |
|
||
| ^1B3u | 2 | 0.8583933 | 23.35807 | 188395.545 | 8.83 |
|
||
| ^1B3u | 3 | 0.9270947 | 25.22753 | 203473.761 | 2.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4484677 | 12.20343 | 98427.287 | 97.89 |
|
||
| ^3B3u | 2 | 0.7831793 | 21.31139 | 171887.995 | 2.74 |
|
||
| ^3B3u | 3 | 0.8468946 | 23.04518 | 185871.884 | 3.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5406226 | 14.71109 | 118652.943 | 84.47 |
|
||
| ^1B2u | 2 | 0.8583933 | 23.35807 | 188395.545 | 8.83 |
|
||
| ^1B2u | 3 | 0.9270947 | 25.22753 | 203473.761 | 2.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4484677 | 12.20343 | 98427.287 | 97.89 |
|
||
| ^3B2u | 2 | 0.7831793 | 21.31139 | 171887.995 | 2.74 |
|
||
| ^3B2u | 3 | 0.8468946 | 23.04518 | 185871.884 | 3.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8005118 | 21.78304 | 175692.041 | 0.24 |
|
||
| ^1B1g | 2 | 0.9816500 | 26.71206 | 215447.280 | 1.96 |
|
||
| ^1B1g | 3 | 0.9903235 | 26.94807 | 217350.888 | 18.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7690445 | 20.92676 | 168785.748 | 0.00 |
|
||
| ^3B1g | 2 | 0.8417225 | 22.90444 | 184736.740 | 0.75 |
|
||
| ^3B1g | 3 | 0.8921855 | 24.27760 | 195812.078 | 2.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4663661 | 12.69047 | 102355.519 | 96.48 |
|
||
| ^1B1u | 2 | 0.6702343 | 18.23800 | 147099.427 | 96.60 |
|
||
| ^1B1u | 3 | 0.8452095 | 22.99932 | 185502.031 | 92.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3655444 | 9.94697 | 80227.721 | 99.49 |
|
||
| ^3B1u | 2 | 0.4129067 | 11.23576 | 90622.547 | 99.46 |
|
||
| ^3B1u | 3 | 0.7896941 | 21.48867 | 173317.830 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4061959 | 11.05315 | 89149.695 | 93.30 |
|
||
| ^1B2g | 2 | 0.9225933 | 25.10504 | 202485.823 | 83.50 |
|
||
| ^1B2g | 3 | 0.9542174 | 25.96557 | 209426.500 | 33.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3504009 | 9.53489 | 76904.113 | 98.65 |
|
||
| ^3B2g | 2 | 0.8862751 | 24.11677 | 194514.894 | 41.43 |
|
||
| ^3B2g | 3 | 0.9030096 | 24.57214 | 198187.699 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4061959 | 11.05315 | 89149.695 | 93.30 |
|
||
| ^1B3g | 2 | 0.9225933 | 25.10504 | 202485.823 | 83.50 |
|
||
| ^1B3g | 3 | 0.9542174 | 25.96557 | 209426.500 | 33.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3504009 | 9.53489 | 76904.113 | 98.65 |
|
||
| ^3B3g | 2 | 0.8862751 | 24.11677 | 194514.894 | 41.43 |
|
||
| ^3B3g | 3 | 0.9030096 | 24.57214 | 198187.699 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4538655 | 12.35031 | 99611.966 | 98.00 |
|
||
| ^1Au | 2 | 0.4663660 | 12.69046 | 102355.502 | 96.48 |
|
||
| ^1Au | 3 | 1.0038216 | 27.31537 | 220313.368 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4128999 | 11.23558 | 90621.059 | 99.46 |
|
||
| ^3Au | 2 | 0.4433667 | 12.06462 | 97307.739 | 98.97 |
|
||
| ^3Au | 3 | 0.8436634 | 22.95725 | 185162.721 | 1.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4169671977
|
||
2 ^1Ag -108.4068860878
|
||
3 ^1Ag -108.2955472850
|
||
1 ^3Ag -108.4023011354
|
||
2 ^3Ag -108.3717823953
|
||
3 ^3Ag -108.2834022129
|
||
1 ^1B3u -108.7034012360
|
||
2 ^1B3u -108.3856305596
|
||
3 ^1B3u -108.3169291499
|
||
1 ^3B3u -108.7955561060
|
||
2 ^3B3u -108.4608444906
|
||
3 ^3B3u -108.3971292032
|
||
1 ^1B2u -108.7034012360
|
||
2 ^1B2u -108.3856305596
|
||
3 ^1B2u -108.3169291499
|
||
1 ^3B2u -108.7955561060
|
||
2 ^3B2u -108.4608444906
|
||
3 ^3B2u -108.3971292032
|
||
1 ^1B1g -108.4435119835
|
||
2 ^1B1g -108.2623737828
|
||
3 ^1B1g -108.2537003056
|
||
1 ^3B1g -108.4749793685
|
||
2 ^3B1g -108.4023013027
|
||
3 ^3B1g -108.3518383489
|
||
1 ^1B1u -108.7776577648
|
||
2 ^1B1u -108.5737895201
|
||
3 ^1B1u -108.3988143778
|
||
1 ^3B1u -108.8784794335
|
||
2 ^3B1u -108.8311171184
|
||
3 ^3B1u -108.4543296846
|
||
1 ^1B2g -108.8378279257
|
||
2 ^1B2g -108.3214305298
|
||
3 ^1B2g -108.2898064776
|
||
1 ^3B2g -108.8936229070
|
||
2 ^3B2g -108.3577487510
|
||
3 ^3B2g -108.3410142235
|
||
1 ^1B3g -108.8378279257
|
||
2 ^1B3g -108.3214305298
|
||
3 ^1B3g -108.2898064776
|
||
1 ^3B3g -108.8936229070
|
||
2 ^3B3g -108.3577487510
|
||
3 ^3B3g -108.3410142235
|
||
1 ^1Au -108.7901583153
|
||
2 ^1Au -108.7776578415
|
||
3 ^1Au -108.2402022569
|
||
1 ^3Au -108.8311238983
|
||
2 ^3Au -108.8006571458
|
||
3 ^3Au -108.4003603901
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1864.602 411.275
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:49 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 31 minutes 5 seconds
|
||
Total wall time used in DALTON: 6 minutes 51 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:49 2019
|
||
Host name : nazare089.cluster
|