19030 lines
882 KiB
Plaintext
19030 lines
882 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) : Sat Jan 25 13:30:49 2020
|
||
Host name : nazare054.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
|
||
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-pVQZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 2.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: N2/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 7.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 7 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 1.35000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
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: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.292993 0.000000 1.000000 0.000000
|
||
IC 14.292993 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35358.51 MHz ( 1.179433 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.148148148148 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 1.78 seconds
|
||
Total CPU time used in HERMIT: 2.02 seconds
|
||
Total wall time used in HERMIT: 1.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.673981 -1.238035 -0.527111
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.675137 -0.850721 -0.312615
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.420310
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.420310
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:30:50 2020
|
||
Host name : nazare054.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 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 )
|
||
CPU time used in FORMSUP is 0.18 seconds
|
||
WALL time used in FORMSUP is 0.18 seconds
|
||
@ 1 -108.604312620 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013262
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.762857210 3.51D-01 -1.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009854
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.768852872 7.90D-02 -6.00D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011625
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.769426464 1.66D-02 -5.74D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011009
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.769455485 3.46D-03 -2.90D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011139
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.769456895 4.92D-04 -1.41D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011106
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.769456919 4.65D-05 -2.42D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011109
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.769456919 7.63D-06 -2.35D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011109
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.769456919 8.92D-07 -7.13D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.769456918929 8.92D-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 -15.77492569 -1.26711818 -0.59299068 0.26882974 0.40697617
|
||
0.77316056 1.12744913 1.25905411 1.61037875 2.45009554
|
||
2.86733651 2.93065616 2.96550423 3.22776058 4.10466038
|
||
6.45607556 6.65868223 7.08343149 7.10109470 8.77926066
|
||
8.81457107 8.87348455 9.36291730
|
||
|
||
2 B3u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
|
||
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
|
||
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
|
||
25.85898362
|
||
|
||
3 B2u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
|
||
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
|
||
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
|
||
25.85898362
|
||
|
||
4 B1g 0.77316056 2.45009554 2.93065616 6.65868223 7.08343149
|
||
8.77926066 8.87348455 10.52702269
|
||
|
||
5 B1u -15.77399507 -0.87517925 0.25468064 0.44889789 0.58836122
|
||
1.06056422 1.22237512 1.42543405 2.79655881 2.86206326
|
||
3.05604988 3.12355537 3.31729280 4.69703933 5.21786589
|
||
6.85774316 7.16281580 7.72666179 8.13682465 8.92101168
|
||
9.12592108 9.34366954
|
||
|
||
6 B2g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
|
||
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
|
||
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
|
||
26.09788917
|
||
|
||
7 B3g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
|
||
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
|
||
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
|
||
26.09788917
|
||
|
||
8 Au 1.06056422 3.05604988 3.31729280 7.16281580 8.13682465
|
||
9.12592108 9.34366954 11.18479882
|
||
|
||
E(LUMO) : 0.02290844 au (symmetry 6)
|
||
- E(HOMO) : -0.50608025 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.52898868 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.459 0.320
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.769456918929
|
||
@ Nuclear repulsion: 18.148148148148
|
||
@ Electronic energy: -126.917605067077
|
||
|
||
@ Final gradient norm: 0.000000892471
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:30:50 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 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 0.7088 -0.0074 0.0035 0.0906 -0.0096 -0.0000 0.2187
|
||
2 N :s 0.0056 0.6371 0.2245 0.0892 -0.0261 -0.0000 1.2916
|
||
3 N :s 0.0013 0.0070 -0.0148 -0.7872 0.1439 0.0000 -1.9425
|
||
4 N :s -0.0057 -0.0249 0.0214 -0.2333 0.0995 -0.0000 1.5203
|
||
5 N :s -0.0028 -0.0775 0.1500 3.2154 -0.3114 -0.0000 3.7720
|
||
6 N :pz -0.0096 -0.1884 0.6751 -0.1186 -0.2075 -0.0000 0.0274
|
||
7 N :pz 0.0053 0.0006 -0.0097 0.1137 0.8314 -0.0000 -0.3743
|
||
8 N :pz 0.0054 0.0225 -0.0212 -0.5410 -3.6069 0.0000 1.5442
|
||
9 N :pz 0.0023 0.0325 -0.0426 0.1612 1.6294 -0.0000 -0.6385
|
||
10 N :dxx -0.0006 0.0010 0.0011 -0.0303 0.0041 0.0796 -0.0801
|
||
11 N :dyy -0.0006 0.0010 0.0011 -0.0303 0.0041 -0.0796 -0.0801
|
||
12 N :dzz -0.0009 0.0035 -0.0020 -0.0297 0.0029 0.0000 -0.0387
|
||
13 N :dxx 0.0015 -0.0057 0.0010 -0.0505 -0.0069 -0.3553 -0.0894
|
||
14 N :dyy 0.0015 -0.0057 0.0010 -0.0505 -0.0069 0.3553 -0.0894
|
||
15 N :dzz 0.0029 0.0050 -0.0134 -0.0679 0.0615 -0.0000 -0.2623
|
||
16 N :dxx 0.0004 -0.0008 -0.0079 -0.5842 0.1370 0.3504 -1.3518
|
||
17 N :dyy 0.0004 -0.0008 -0.0079 -0.5842 0.1370 -0.3504 -1.3518
|
||
18 N :dzz 0.0004 0.0103 -0.0209 -0.5936 0.0846 0.0000 -0.9749
|
||
19 N :fxxz -0.0003 -0.0001 0.0001 0.0039 0.0229 -0.0010 -0.0078
|
||
20 N :fyyz -0.0003 -0.0001 0.0001 0.0039 0.0229 0.0010 -0.0078
|
||
21 N :fzzz -0.0002 -0.0009 0.0009 0.0037 0.0181 -0.0000 -0.0059
|
||
22 N :fxxz -0.0002 0.0003 -0.0017 0.0509 0.3885 -0.0011 -0.1697
|
||
23 N :fyyz -0.0002 0.0003 -0.0017 0.0509 0.3885 0.0011 -0.1697
|
||
24 N :fzzz -0.0003 -0.0029 0.0012 0.0592 0.3902 -0.0000 -0.1697
|
||
25 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 0.0337 -0.0255
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0181 0.0038 0.0000 -0.0510
|
||
27 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 0.0334 -0.0404
|
||
28 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 -0.0337 -0.0255
|
||
29 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 -0.0334 -0.0404
|
||
30 N :g500 -0.0003 0.0007 -0.0002 -0.0082 -0.0006 0.0000 -0.0105
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0901 -0.0439 -0.0000 0.0938 0.0000 0.4044
|
||
2 N :s -0.5823 -0.2560 -0.0000 0.4438 0.0000 0.8824
|
||
3 N :s 0.7031 0.5896 0.0000 -1.0003 -0.0000 -5.1812
|
||
4 N :s -1.3855 -1.9636 -0.0000 0.8743 0.0000 8.4033
|
||
5 N :s -0.6016 0.1717 -0.0000 1.2292 0.0000 2.8262
|
||
6 N :pz -0.4143 0.5074 -0.0000 -0.4244 0.0000 0.0193
|
||
7 N :pz -1.4839 2.2587 -0.0000 -0.3169 0.0000 -0.0582
|
||
8 N :pz 6.5126 -8.5442 0.0000 1.8993 -0.0000 -0.0435
|
||
9 N :pz -1.3125 0.3629 -0.0000 -0.4851 0.0000 0.0533
|
||
10 N :dxx -0.0003 -0.0182 0.0504 -0.0781 -0.1830 -0.1562
|
||
11 N :dyy -0.0003 -0.0182 -0.0504 -0.0781 0.1830 -0.1562
|
||
12 N :dzz 0.0729 0.0744 0.0000 0.0486 -0.0000 -0.1707
|
||
13 N :dxx 0.1560 0.1961 -0.3167 0.3681 1.2687 -0.4426
|
||
14 N :dyy 0.1560 0.1961 0.3167 0.3681 -1.2687 -0.4426
|
||
15 N :dzz -0.1651 -0.2028 -0.0000 -0.9423 0.0000 -0.3115
|
||
16 N :dxx 0.0833 -0.0738 0.1192 -0.6648 -0.2707 -1.3228
|
||
17 N :dyy 0.0833 -0.0738 -0.1192 -0.6648 0.2707 -1.3228
|
||
18 N :dzz 0.8503 0.7606 0.0000 0.1023 -0.0000 -1.5536
|
||
19 N :fxxz -0.0405 0.0508 -0.0310 -0.0129 -0.0080 0.0056
|
||
20 N :fyyz -0.0405 0.0508 0.0310 -0.0129 0.0080 0.0056
|
||
21 N :fzzz -0.0309 0.0476 -0.0000 0.0026 0.0000 0.0051
|
||
22 N :fxxz -0.6817 1.0102 0.3175 -0.2096 0.0729 -0.0333
|
||
23 N :fyyz -0.6817 1.0102 -0.3175 -0.2096 -0.0729 -0.0333
|
||
24 N :fzzz -0.7124 1.0258 -0.0000 -0.1733 0.0000 0.0415
|
||
25 N :g500 -0.0008 -0.0070 0.0234 -0.0314 -0.0884 -0.0500
|
||
26 N :g500 -0.0015 -0.0139 0.0000 -0.0628 -0.0000 -0.1000
|
||
27 N :g500 0.0156 0.0210 0.0236 -0.0193 -0.0824 -0.1055
|
||
28 N :g500 -0.0008 -0.0070 -0.0234 -0.0314 0.0884 -0.0500
|
||
29 N :g500 0.0156 0.0210 -0.0236 -0.0193 0.0824 -0.1055
|
||
30 N :g500 0.0246 0.0249 0.0000 0.0272 -0.0000 -0.0568
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
|
||
2 N :px -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
|
||
3 N :px -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
|
||
4 N :px 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
|
||
5 N :dxz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
|
||
6 N :dxz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
|
||
7 N :dxz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
|
||
8 N :fxxx 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
|
||
9 N :fxyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
|
||
10 N :fxzz 0.0012 0.0195 0.0087 -0.0528 0.0079 -0.0000 0.0802
|
||
11 N :fxxx 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
|
||
12 N :fxyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
|
||
13 N :fxzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
|
||
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
|
||
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
|
||
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.0044 0.0000 -0.4158 -4.0947
|
||
2 N :px 0.2410 -0.0000 -0.0641 0.5815
|
||
3 N :px -0.8494 -0.0000 1.2243 5.2608
|
||
4 N :px 0.0143 -0.0000 0.0215 0.8289
|
||
5 N :dxz 0.2174 0.0000 -0.2725 0.2584
|
||
6 N :dxz -1.6334 -0.0000 1.6125 -1.0082
|
||
7 N :dxz 0.5060 0.0000 -0.1821 0.0826
|
||
8 N :fxxx -0.0009 -0.0032 -0.0407 0.1581
|
||
9 N :fxyy -0.0009 0.0095 -0.0407 0.1581
|
||
10 N :fxzz 0.0395 -0.0000 0.1494 0.0279
|
||
11 N :fxxx 0.2426 -0.0080 -0.1298 -0.5284
|
||
12 N :fxyy 0.2426 0.0240 -0.1298 -0.5284
|
||
13 N :fxzz -0.2340 0.0000 -0.2053 -0.4584
|
||
14 N :g500 0.1059 -0.1408 -0.0194 0.1018
|
||
15 N :g500 0.1059 0.4224 -0.0194 0.1018
|
||
16 N :g500 0.0795 0.0000 -0.3468 0.1040
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
|
||
2 N :py -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
|
||
3 N :py -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
|
||
4 N :py 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
|
||
5 N :dyz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
|
||
6 N :dyz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
|
||
7 N :dyz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
|
||
8 N :fxxy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
|
||
9 N :fyyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
|
||
10 N :fyzz 0.0012 0.0195 0.0087 -0.0528 0.0079 0.0000 0.0802
|
||
11 N :fxxy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
|
||
12 N :fyyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
|
||
13 N :fyzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
|
||
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
|
||
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
|
||
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.0044 0.0000 -0.4158 -4.0947
|
||
2 N :py 0.2410 -0.0000 -0.0641 0.5815
|
||
3 N :py -0.8494 -0.0000 1.2243 5.2608
|
||
4 N :py 0.0143 -0.0000 0.0215 0.8289
|
||
5 N :dyz 0.2174 0.0000 -0.2725 0.2584
|
||
6 N :dyz -1.6334 -0.0000 1.6125 -1.0082
|
||
7 N :dyz 0.5060 0.0000 -0.1821 0.0826
|
||
8 N :fxxy -0.0009 0.0095 -0.0407 0.1581
|
||
9 N :fyyy -0.0009 -0.0032 -0.0407 0.1581
|
||
10 N :fyzz 0.0395 -0.0000 0.1494 0.0279
|
||
11 N :fxxy 0.2426 0.0240 -0.1298 -0.5284
|
||
12 N :fyyy 0.2426 -0.0080 -0.1298 -0.5284
|
||
13 N :fyzz -0.2340 0.0000 -0.2053 -0.4584
|
||
14 N :g500 0.1059 0.4224 -0.0194 0.1018
|
||
15 N :g500 0.1059 -0.1408 -0.0194 0.1018
|
||
16 N :g500 0.0795 0.0000 -0.3468 0.1040
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1592 0.1009 -0.3659 -0.1642 0.0000 1.0024 2.2503
|
||
2 N :dxy -0.7107 -0.6333 2.5373 0.5778 -0.0000 -3.6772 -8.3332
|
||
3 N :dxy 0.7009 0.2385 -0.5414 -0.0280 0.0000 0.3138 0.6333
|
||
4 N :fxyz -0.0020 -0.0620 -0.0161 -0.0533 -0.0000 -0.7552 0.3410
|
||
5 N :fxyz -0.0022 0.6350 0.1458 0.1011 0.0000 0.3016 -0.1577
|
||
6 N :g500 0.0673 0.0469 -0.1767 -0.1365 0.2036 0.3701 0.8306
|
||
7 N :g500 0.0673 0.0469 -0.1767 -0.1365 -0.2036 0.3701 0.8306
|
||
8 N :g500 0.0668 0.0471 -0.1647 0.3661 0.0000 0.3750 0.8914
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3097
|
||
2 N :dxy 13.9894
|
||
3 N :dxy -0.7424
|
||
5 N :fxyz 0.0190
|
||
6 N :g500 -1.5494
|
||
7 N :g500 -1.5494
|
||
8 N :g500 -1.5672
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0026 0.0335 -0.0729 0.0634 -0.0000 -0.1642
|
||
2 N :s 0.0052 0.6890 -0.2014 -0.4210 -0.0376 -0.0000 -0.8876
|
||
3 N :s 0.0014 0.0117 -0.0936 0.5587 -1.1214 0.0000 0.8590
|
||
4 N :s -0.0044 0.0149 -0.3682 0.9369 -1.2405 0.0000 1.1198
|
||
5 N :s -0.0032 -0.0072 -2.1221 -4.4473 14.4600 -0.0000 -0.3675
|
||
6 N :pz -0.0093 0.2333 0.2750 0.6798 0.3661 -0.0000 -0.6907
|
||
7 N :pz 0.0062 -0.0028 0.0924 -0.0208 -0.1906 -0.0000 -0.0591
|
||
8 N :pz 0.0011 -0.0227 -0.1414 -0.0173 0.3817 0.0000 -0.9162
|
||
9 N :pz 0.0022 -0.0202 2.2026 0.2755 -5.2695 0.0000 -1.4507
|
||
10 N :dxx -0.0006 0.0023 -0.0085 0.0187 -0.0334 0.0809 0.0351
|
||
11 N :dyy -0.0006 0.0023 -0.0085 0.0187 -0.0334 -0.0809 0.0351
|
||
12 N :dzz -0.0009 0.0017 -0.0215 0.0329 -0.0055 0.0000 0.0900
|
||
13 N :dxx 0.0014 -0.0014 -0.0261 0.0442 -0.0509 -0.3620 0.1158
|
||
14 N :dyy 0.0014 -0.0014 -0.0261 0.0442 -0.0509 0.3620 0.1158
|
||
15 N :dzz 0.0033 -0.0070 0.0713 0.0084 -0.1808 -0.0000 -0.1706
|
||
16 N :dxx 0.0005 0.0047 -0.0473 0.5022 -1.1559 0.4770 0.5959
|
||
17 N :dyy 0.0005 0.0047 -0.0473 0.5022 -1.1559 -0.4770 0.5959
|
||
18 N :dzz 0.0011 0.0017 -0.4248 0.8067 -0.4272 0.0000 2.0349
|
||
22 N :fxxz 0.0002 0.0011 0.0445 -0.0174 -0.0651 0.0011 -0.0440
|
||
23 N :fyyz 0.0002 0.0011 0.0445 -0.0174 -0.0651 -0.0011 -0.0440
|
||
24 N :fzzz 0.0000 0.0012 0.0950 -0.0497 -0.1658 -0.0000 -0.2031
|
||
25 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 0.0329 0.0059
|
||
26 N :g500 -0.0003 0.0009 -0.0006 0.0105 -0.0265 0.0000 0.0118
|
||
27 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 0.0338 0.0361
|
||
28 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 -0.0329 0.0059
|
||
29 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 -0.0338 0.0361
|
||
30 N :g500 -0.0003 0.0006 -0.0119 0.0124 0.0063 0.0000 0.0445
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1745 0.0572 -0.0286 0.0000 0.3978
|
||
2 N :s -1.1029 0.2756 -0.1074 0.0000 0.9178
|
||
3 N :s 2.6041 -0.0761 -2.3236 0.0000 -6.2034
|
||
4 N :s -1.6989 -3.8642 4.3497 -0.0000 8.8528
|
||
5 N :s -14.9724 -1.6484 7.7048 0.0000 9.4114
|
||
6 N :pz 0.2830 -0.4498 0.4525 0.0000 -0.1782
|
||
7 N :pz 0.0644 -4.5217 -1.3590 -0.0000 0.3511
|
||
8 N :pz 0.9442 20.2483 3.2547 0.0000 -2.4252
|
||
9 N :pz 4.4111 1.2022 -3.0768 -0.0000 -1.7973
|
||
10 N :dxx 0.0743 0.0001 -0.0232 -0.1526 -0.1690
|
||
11 N :dyy 0.0743 0.0001 -0.0232 0.1526 -0.1690
|
||
12 N :dzz 0.0117 -0.0931 0.0716 -0.0000 -0.1607
|
||
13 N :dxx 0.1365 -0.1155 -0.0066 1.1497 -0.4250
|
||
14 N :dyy 0.1365 -0.1155 -0.0066 -1.1497 -0.4250
|
||
15 N :dzz 0.4046 0.5253 -0.7910 0.0000 -0.5690
|
||
16 N :dxx 2.1178 -0.3121 -1.1904 -0.3552 -2.1904
|
||
17 N :dyy 2.1178 -0.3121 -1.1904 0.3552 -2.1904
|
||
18 N :dzz 0.3715 -2.9039 0.6401 -0.0000 -1.3798
|
||
19 N :fxxz 0.0036 -0.0973 -0.0514 0.0020 0.0175
|
||
20 N :fyyz 0.0036 -0.0973 -0.0514 -0.0020 0.0175
|
||
21 N :fzzz -0.0065 -0.0856 -0.0199 -0.0000 0.0176
|
||
22 N :fxxz -0.0045 -1.6155 -0.5504 -0.0314 0.2579
|
||
23 N :fyyz -0.0045 -1.6155 -0.5504 0.0314 0.2579
|
||
24 N :fzzz 0.1763 -1.7351 -1.1951 0.0000 0.1561
|
||
25 N :g500 0.0295 0.0054 -0.0262 -0.0712 -0.0593
|
||
26 N :g500 0.0591 0.0108 -0.0524 -0.0000 -0.1187
|
||
27 N :g500 0.0331 -0.0205 0.0062 -0.0775 -0.1141
|
||
28 N :g500 0.0295 0.0054 -0.0262 0.0712 -0.0593
|
||
29 N :g500 0.0331 -0.0205 0.0062 0.0775 -0.1141
|
||
30 N :g500 -0.0110 -0.0603 0.0702 -0.0000 -0.0453
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
|
||
2 N :px 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
|
||
3 N :px -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
|
||
4 N :px 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
|
||
5 N :dxz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
|
||
6 N :dxz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
|
||
7 N :dxz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
|
||
8 N :fxxx 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
|
||
9 N :fxyy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
|
||
10 N :fxzz 0.0014 0.0224 0.0137 -0.0688 -0.0000 -0.0204 -0.1069
|
||
11 N :fxxx 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
|
||
12 N :fxyy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
|
||
13 N :fxzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
|
||
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
|
||
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
|
||
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1608 0.0000 -0.2115
|
||
2 N :px 0.6204 -0.0000 0.1665
|
||
3 N :px -2.7356 0.0000 -0.3087
|
||
4 N :px -0.2435 -0.0000 -0.3045
|
||
5 N :dxz 0.0492 0.0000 0.9380
|
||
6 N :dxz 0.2868 -0.0000 -2.5750
|
||
7 N :dxz 1.3237 -0.0000 1.0275
|
||
8 N :fxxx -0.0068 0.0128 0.0019
|
||
9 N :fxyy -0.0068 -0.0383 0.0019
|
||
10 N :fxzz 0.0711 0.0000 0.0174
|
||
11 N :fxxx 0.3650 0.0046 0.0479
|
||
12 N :fxyy 0.3650 -0.0138 0.0479
|
||
13 N :fxzz -0.7279 -0.0000 -0.3906
|
||
14 N :g500 0.0281 -0.1477 0.0886
|
||
15 N :g500 0.0281 0.4432 0.0886
|
||
16 N :g500 0.0148 0.0000 0.4818
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
|
||
2 N :py 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
|
||
3 N :py -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
|
||
4 N :py 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
|
||
5 N :dyz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
|
||
6 N :dyz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
|
||
7 N :dyz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
|
||
8 N :fxxy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
|
||
9 N :fyyy 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
|
||
10 N :fyzz 0.0014 0.0224 0.0137 -0.0688 0.0000 -0.0204 -0.1069
|
||
11 N :fxxy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
|
||
12 N :fyyy 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
|
||
13 N :fyzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
|
||
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
|
||
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
|
||
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1608 -0.0000 -0.2115
|
||
2 N :py 0.6204 -0.0000 0.1665
|
||
3 N :py -2.7356 0.0000 -0.3087
|
||
4 N :py -0.2435 -0.0000 -0.3045
|
||
5 N :dyz 0.0492 0.0000 0.9380
|
||
6 N :dyz 0.2868 -0.0000 -2.5750
|
||
7 N :dyz 1.3237 0.0000 1.0275
|
||
8 N :fxxy -0.0068 -0.0383 0.0019
|
||
9 N :fyyy -0.0068 0.0128 0.0019
|
||
10 N :fyzz 0.0711 0.0000 0.0174
|
||
11 N :fxxy 0.3650 -0.0138 0.0479
|
||
12 N :fyyy 0.3650 0.0046 0.0479
|
||
13 N :fyzz -0.7279 -0.0000 -0.3906
|
||
14 N :g500 0.0281 0.4432 0.0886
|
||
15 N :g500 0.0281 -0.1477 0.0886
|
||
16 N :g500 0.0148 0.0000 0.4818
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1619 0.3051 -0.0430 0.0000 0.5711 0.4532 1.6711
|
||
2 N :dxy -0.7239 -2.2994 0.2984 -0.0000 -2.1681 -1.4307 -4.7190
|
||
3 N :dxy 0.9540 0.7105 -0.4143 0.0000 0.2792 0.3385 0.5226
|
||
4 N :fxyz 0.0013 -0.0040 -0.0827 -0.0000 -0.2535 0.8160 -0.1389
|
||
5 N :fxyz 0.0022 0.0629 0.9647 0.0000 -0.0880 -0.6090 0.1729
|
||
6 N :g500 0.0657 0.1424 -0.0197 0.2047 0.1439 0.1048 0.4557
|
||
7 N :g500 0.0657 0.1424 -0.0197 -0.2047 0.1439 0.1048 0.4557
|
||
8 N :g500 0.0676 0.1550 -0.0053 0.0000 0.6874 0.3154 0.2651
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.1658
|
||
2 N :dxy 17.1995
|
||
3 N :dxy -1.1740
|
||
5 N :fxyz -0.0430
|
||
6 N :g500 -1.8731
|
||
7 N :g500 -1.8731
|
||
8 N :g500 -1.7937
|
||
|
||
Total CPU time used in SIRIUS : 0.47 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:30:50 2020
|
||
Host name : nazare054.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 : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3640938038497268
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3624389916358126
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3854593866655165
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3919610142065011
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3919398281691286
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3919581052199135
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3919722553103639
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3919762644982683
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3919770859616278
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3919766170092061
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3919766604623618
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3919765920677776
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3919765888978759
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.391976588898
|
||
Final 2-norm of the CC vector function: 8.32815124D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
|
||
Total MP2 energy: -109.3640938038
|
||
|
||
Total CC2 energy: -109.3919765889
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5458488516 14.8533028210
|
||
2 0.6490238138 17.6608363596
|
||
3 0.6562544441 17.8575918168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.846127737314617
|
||
@@ 1 2 -108.742952775064339
|
||
@@ 1 3 -108.735722144839471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9325 %
|
||
|
||
Double Excitation Contribution : 7.0675 %
|
||
|
||
||T1||/||T2|| : 3.6262
|
||
|
||
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 | 55 | | 0.947539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | 0.062958 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.116712 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.116712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.192803
|
||
|
||
Printed all double excitations greater than 0.053169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1936 %
|
||
|
||
Double Excitation Contribution : 5.8064 %
|
||
|
||
||T1||/||T2|| : 4.0277
|
||
|
||
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 | 82 | | -0.680869 |
|
||
| 3 3 | 1 1 | 97 | | 0.680869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.087244 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.082707 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.087244 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.082707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.194107
|
||
|
||
Printed all double excitations greater than 0.048193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5503 %
|
||
|
||
Double Excitation Contribution : 7.4497 %
|
||
|
||
||T1||/||T2|| : 3.5247
|
||
|
||
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 | 56 | | -0.592605 |
|
||
| 2 2 | 1 1 | 82 | | 0.512462 |
|
||
| 3 3 | 1 1 | 97 | | 0.512462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.067847 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.062369 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.113449 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.066736 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.067847 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.062369 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.066736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.192406
|
||
|
||
Printed all double excitations greater than 0.054588
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5222479720 14.2110902185
|
||
2 0.6248531827 17.0031200282
|
||
3 0.6456247056 17.5683419200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.869728616914188
|
||
@@ 1 2 -108.767123406236223
|
||
@@ 1 3 -108.746351883279914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9188 % / 1.5766 %
|
||
|
||
||T1||/||T2|| : 6.2509
|
||
|
||
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 | 55 | | 0.965159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.043702 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.043702 |
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.037264 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057019 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197489
|
||
|
||
|
||
Printed all double excitations greater than 0.031594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9867 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0820 % / 0.9314 %
|
||
|
||
||T1||/||T2|| : 6.9763
|
||
|
||
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 | 82 | | 0.581918 |
|
||
| 3 3 | 1 1 | 97 | | 0.581918 |
|
||
| 5 5 | 1 2 | 140 | | 0.462280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.033519 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.033616 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.033519 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.033616 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.051390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.197976
|
||
|
||
|
||
Printed all double excitations greater than 0.028378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 1.5398 %
|
||
|
||
||T1||/||T2|| : 7.2725
|
||
|
||
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 | 82 | | 0.694677 |
|
||
| 3 3 | 1 1 | 97 | | -0.694677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031101 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.073718 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.034868 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.034868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4603538784 12.5268662589
|
||
2 0.5751273215 15.6500105151
|
||
3 0.6270644251 17.0632909944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.931622710453581
|
||
@@ 2 2 -108.816849267394474
|
||
@@ 2 3 -108.764912163847384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6999 %
|
||
|
||
Double Excitation Contribution : 15.3001 %
|
||
|
||
||T1||/||T2|| : 2.3528
|
||
|
||
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 | 97 | | 0.895672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.094959 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.118592 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.220197 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.179572 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.087553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.184065
|
||
|
||
Printed all double excitations greater than 0.078231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0802 %
|
||
|
||
Double Excitation Contribution : 3.9198 %
|
||
|
||
||T1||/||T2|| : 4.9509
|
||
|
||
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 | 46 | | 0.972014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070138 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050436 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.047956 |
|
||
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.042797 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.047669 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.045103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196041
|
||
|
||
Printed all double excitations greater than 0.039597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2398 %
|
||
|
||
Double Excitation Contribution : 6.7602 %
|
||
|
||
||T1||/||T2|| : 3.7138
|
||
|
||
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 | 31 | | -0.936397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.061412 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.070240 |
|
||
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.065608 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104583 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.102804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.193122
|
||
|
||
Printed all double excitations greater than 0.052001
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3874565894 10.5432301201
|
||
2 0.5569698029 15.1559193008
|
||
3 0.6205612855 16.8863315655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.004519999451688
|
||
@@ 2 2 -108.835006785969156
|
||
@@ 2 3 -108.771415303399692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8231 % / 2.4086 %
|
||
|
||
||T1||/||T2|| : 5.4721
|
||
|
||
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 | 97 | | 0.966734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.043663 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062196 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.061227 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.079986 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.043773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.196742
|
||
|
||
|
||
Printed all double excitations greater than 0.035954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3822 % / 0.8235 %
|
||
|
||
||T1||/||T2|| : 9.0523
|
||
|
||
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 | 46 | | 0.963912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8612 % / 1.8894 %
|
||
|
||
||T1||/||T2|| : 5.9460
|
||
|
||
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 | 31 | | -0.954503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038982 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.041063 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.038502 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.036257 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051845 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.053024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
|
||
Printed all double excitations greater than 0.033170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4603538784 12.5268662589
|
||
2 0.5751273215 15.6500105151
|
||
3 0.6270644251 17.0632909944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.931622710453581
|
||
@@ 3 2 -108.816849267394474
|
||
@@ 3 3 -108.764912163847484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6999 %
|
||
|
||
Double Excitation Contribution : 15.3001 %
|
||
|
||
||T1||/||T2|| : 2.3528
|
||
|
||
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 | 97 | | 0.895672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.094959 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.179572 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.087553 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.220197 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.118592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.184065
|
||
|
||
Printed all double excitations greater than 0.078231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0802 %
|
||
|
||
Double Excitation Contribution : 3.9198 %
|
||
|
||
||T1||/||T2|| : 4.9509
|
||
|
||
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 | 54 | | 0.972014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050436 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070138 |
|
||
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.042797 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.047956 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.045103 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.047669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196041
|
||
|
||
Printed all double excitations greater than 0.039597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2398 %
|
||
|
||
Double Excitation Contribution : 6.7602 %
|
||
|
||
||T1||/||T2|| : 3.7138
|
||
|
||
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 | 31 | | -0.936397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.070240 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.061412 |
|
||
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.065608 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.102804 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.104583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.193122
|
||
|
||
Printed all double excitations greater than 0.052001
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3874565894 10.5432301201
|
||
2 0.5569698029 15.1559193008
|
||
3 0.6205612855 16.8863315655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.004519999451688
|
||
@@ 3 2 -108.835006785969156
|
||
@@ 3 3 -108.771415303399792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8231 % / 2.4086 %
|
||
|
||
||T1||/||T2|| : 5.4721
|
||
|
||
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 | 97 | | 0.966734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.043663 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.079986 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.043773 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.062196 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.061227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.196742
|
||
|
||
|
||
Printed all double excitations greater than 0.035954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3822 % / 0.8235 %
|
||
|
||
||T1||/||T2|| : 9.0523
|
||
|
||
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 | 54 | | 0.963912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8612 % / 1.8894 %
|
||
|
||
||T1||/||T2|| : 5.9460
|
||
|
||
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 | 31 | | -0.954503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038982 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.041063 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.036257 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.038502 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.053024 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.051845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.197230
|
||
|
||
|
||
Printed all double excitations greater than 0.033170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6490231441 17.6608181364
|
||
2 0.6553309603 17.8324625463
|
||
3 0.9629591738 26.2034520575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.742953444756324
|
||
@@ 4 2 -108.736645628566748
|
||
@@ 4 3 -108.429017415071215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4312 %
|
||
|
||
Double Excitation Contribution : 7.5688 %
|
||
|
||
||T1||/||T2|| : 3.4946
|
||
|
||
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 | 40 | | 0.674467 |
|
||
| 3 2 | 1 1 | 25 | | 0.674473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.093536 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.059488 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.079343 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.093534 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.079341 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.059485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.192282
|
||
|
||
Printed all double excitations greater than 0.055023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1541 %
|
||
|
||
Double Excitation Contribution : 6.8459 %
|
||
|
||
||T1||/||T2|| : 3.6888
|
||
|
||
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 | 40 | | -0.677234 |
|
||
| 3 2 | 1 1 | 25 | | 0.677235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.080620 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.054646 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.080620 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.080619 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.080619 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.054646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193033
|
||
|
||
Printed all double excitations greater than 0.052329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7195 %
|
||
|
||
Double Excitation Contribution : 7.2805 %
|
||
|
||
||T1||/||T2|| : 3.5687
|
||
|
||
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 | 17 | | -0.959102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.094161 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | 0.068594 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | 0.068594 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | -0.104336 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | -0.104335 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | -0.068950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.192582
|
||
|
||
Printed all double excitations greater than 0.053965
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6456271663 17.5684088792
|
||
2 0.6551821529 17.8284132903
|
||
3 0.9616494420 26.1678124414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.746349422574156
|
||
@@ 4 2 -108.736794435988102
|
||
@@ 4 3 -108.430327146904418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 1.5392 %
|
||
|
||
||T1||/||T2|| : 7.2737
|
||
|
||
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 | 40 | | 0.694694 |
|
||
| 3 2 | 1 1 | 25 | | 0.694662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.040439 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.027740 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.033241 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.040440 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.033242 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.027746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3289 % / 1.8322 %
|
||
|
||
||T1||/||T2|| : 6.7286
|
||
|
||
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 | 40 | | 0.694071 |
|
||
| 3 2 | 1 1 | 25 | | -0.694065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.048687 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.030847 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.033942 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.048683 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.033942 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.030851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197827
|
||
|
||
|
||
Printed all double excitations greater than 0.029401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7354 % / 1.7305 %
|
||
|
||
||T1||/||T2|| : 6.2891
|
||
|
||
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 | 17 | | 0.978674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.040549 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.040549 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | (-) 40051 | 0.033334 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | (-) 40035 | 0.033334 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.052150 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.052150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.197519
|
||
|
||
|
||
Printed all double excitations greater than 0.031407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2746911498 7.4747264170
|
||
2 0.3996930144 10.8762001800
|
||
3 0.5405406385 14.7088589947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.117285439070329
|
||
@@ 5 2 -108.992283574531115
|
||
@@ 5 3 -108.851435950419329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1465 %
|
||
|
||
Double Excitation Contribution : 2.8535 %
|
||
|
||
||T1||/||T2|| : 5.8348
|
||
|
||
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 | 85 | | -0.689881 |
|
||
| 7 3 | 1 1 | 101 | | 0.689881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.040315 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.040315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.197126
|
||
|
||
Printed all double excitations greater than 0.033784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4521 %
|
||
|
||
Double Excitation Contribution : 3.5479 %
|
||
|
||
||T1||/||T2|| : 5.2140
|
||
|
||
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 | 57 | | -0.386960 |
|
||
| 5 1 | 2 3 | 58 | | -0.364866 |
|
||
| 6 2 | 1 1 | 85 | | 0.568011 |
|
||
| 7 3 | 1 1 | 101 | | 0.568011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.043339 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.043339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5219 %
|
||
|
||
Double Excitation Contribution : 6.4781 %
|
||
|
||
||T1||/||T2|| : 3.7995
|
||
|
||
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 | 57 | | 0.893509 |
|
||
| 6 2 | 1 1 | 85 | | 0.217046 |
|
||
| 7 3 | 1 1 | 101 | | 0.217046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.052175 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.079894 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105325 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.193413
|
||
|
||
Printed all double excitations greater than 0.050904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1650739616 4.4918909928
|
||
2 0.2085362368 5.6745596615
|
||
3 0.4566359060 12.4256950828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.226902627276033
|
||
@@ 5 2 -109.183440352088780
|
||
@@ 5 3 -108.935340682877595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2166 % / 0.4166 %
|
||
|
||
||T1||/||T2|| : 12.5272
|
||
|
||
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 | 85 | | 0.689708 |
|
||
| 7 3 | 1 1 | 101 | | 0.689708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003348 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006558 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006263 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005672 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.003193 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003193 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006558 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006263 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005672 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003348 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006469 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008134 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.011427 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006473 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007414 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003359 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013511 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003359 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003642 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003301 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003464 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.009648 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.011427 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011093 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006473 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007877 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007414 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.004567 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.013511 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.006469 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008134 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007557 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005761 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003212 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003434 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003434 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003597 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008661 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003544 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003482 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005444 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008661 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005444 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003715 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003571 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004982 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003715 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007277 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.005387 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.007127 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004152 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005073 |
|
||
| 5 1 2 2 | 2 4 1 1 | 50 49 | (+) 33912 | 0.003454 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003465 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005026 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008683 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006289 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006762 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003562 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003992 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.004019 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008683 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006289 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003597 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008661 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005444 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008661 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003544 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003482 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005444 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003571 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004982 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003715 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003715 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008683 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006289 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004152 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005387 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.007127 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005073 |
|
||
| 7 1 1 3 | 2 4 3 1 | 34 57 | (+) 47576 | 0.003454 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006762 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003562 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003992 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.004019 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006289 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007277 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003465 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005026 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008683 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009648 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011093 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007877 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.004567 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007557 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005761 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003642 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003212 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003301 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.003183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.5083 %
|
||
|
||
||T1||/||T2|| : 12.1480
|
||
|
||
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 | 85 | | 0.693156 |
|
||
| 7 3 | 1 1 | 101 | | -0.693156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006634 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006550 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005737 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.003471 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.003471 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006634 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.006550 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005737 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006754 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008249 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010759 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013039 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008692 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005330 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003334 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008995 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006706 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003336 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004248 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003789 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003857 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004243 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013911 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003334 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003336 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004248 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003857 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004243 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010856 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010759 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007707 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013039 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007545 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008692 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005330 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.013911 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006754 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008249 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008995 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006706 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003789 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003611 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008561 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003724 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003591 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005422 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003703 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004898 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003288 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008137 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.005364 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.007442 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004371 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005044 |
|
||
| 5 1 2 2 | 2 4 1 1 | 50 49 | (+) 33912 | 0.003514 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003844 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003922 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005550 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008373 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006170 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003319 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003611 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008561 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003724 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003591 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005422 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003703 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004898 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003288 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003319 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004371 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.005364 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.007442 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005044 |
|
||
| 7 1 1 3 | 2 4 3 1 | 34 57 | (+) 47576 | -0.003514 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003844 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006170 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008137 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003922 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005550 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008373 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004720 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004132 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004080 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004561 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004219 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004720 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004132 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010856 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007707 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007545 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004080 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004561 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5639 % / 1.1118 %
|
||
|
||
||T1||/||T2|| : 7.6601
|
||
|
||
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 | 57 | | 0.835698 |
|
||
| 5 1 | 2 3 | 58 | | 0.479654 |
|
||
| 5 1 | 3 3 | 59 | | 0.213936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043773 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043773 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034592 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2417358556 6.5779672452
|
||
2 0.5295388760 14.4094858077
|
||
3 0.6763532626 18.4045084895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.150240733255671
|
||
@@ 6 2 -108.862437712943361
|
||
@@ 6 3 -108.715623326326579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0645 %
|
||
|
||
Double Excitation Contribution : 5.9355 %
|
||
|
||
||T1||/||T2|| : 3.9809
|
||
|
||
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 | 33 | | 0.957059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.073905 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.103842 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193974
|
||
|
||
Printed all double excitations greater than 0.048726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0772 %
|
||
|
||
Double Excitation Contribution : 2.9228 %
|
||
|
||
||T1||/||T2|| : 5.7632
|
||
|
||
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 | 49 | | 0.869128 |
|
||
| 5 2 | 2 1 | 50 | | 0.406178 |
|
||
| 5 2 | 3 1 | 51 | | 0.203788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.030056 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | 3234 | -0.009906 |
|
||
| 5 2 1 1 | 10 5 3 2 | 66 20 | 3296 | 0.007405 |
|
||
| 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | -0.011971 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | 6319 | -0.016539 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | 6322 | -0.010193 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | 6323 | -0.009814 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.016073 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.008721 |
|
||
| 6 2 2 1 | 8 4 1 2 | 92 19 | 3152 | -0.007489 |
|
||
| 6 2 2 1 | 7 5 1 2 | 91 20 | 3321 | 0.007405 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | 3168 | -0.013103 |
|
||
| 7 2 3 1 | 10 4 1 2 | 110 19 | 3170 | 0.009704 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | 3345 | 0.012275 |
|
||
| 1 2 5 1 | 7 4 1 2 | 123 19 | 3183 | -0.009525 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | 3184 | 0.016349 |
|
||
| 1 2 5 1 | 9 4 1 2 | 125 19 | 3185 | -0.006919 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | 3190 | 0.007988 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | 3209 | 0.016349 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | 3211 | 0.007988 |
|
||
| 1 2 5 1 | 1 8 2 3 | 144 38 | 6434 | -0.010651 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | 6435 | -0.016726 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | 6437 | 0.009714 |
|
||
| 1 2 5 1 | 6 8 2 3 | 149 38 | 6439 | -0.007155 |
|
||
| 1 2 5 1 | 7 8 2 3 | 150 38 | 6440 | -0.008107 |
|
||
| 1 2 5 1 | 21 10 1 3 | 137 40 | 6767 | -0.007326 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | 9425 | 0.007875 |
|
||
| 5 1 1 2 | 4 12 2 1 | 32 57 | 9552 | 0.007509 |
|
||
| 5 1 1 2 | 20 12 2 1 | 48 57 | 9568 | -0.009655 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | 9571 | 0.008063 |
|
||
| 5 1 1 2 | 25 12 2 1 | 53 57 | 9573 | -0.008790 |
|
||
| 5 1 1 2 | 17 12 3 1 | 73 57 | 9593 | -0.008342 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | 9729 | 0.014313 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.020149 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.015427 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | 11250 | -0.016044 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | 11251 | -0.019183 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | 11253 | 0.015615 |
|
||
| 5 1 1 2 | 7 22 2 1 | 35 67 | 11255 | -0.009330 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | 11256 | -0.009768 |
|
||
| 6 1 2 2 | 8 11 1 1 | 92 56 | 9442 | 0.007233 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.019438 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.022770 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.018921 |
|
||
| 7 1 3 2 | 6 11 1 1 | 106 56 | 9456 | 0.014262 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | 9458 | -0.020740 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | 9459 | -0.018868 |
|
||
| 7 1 3 2 | 10 11 1 1 | 110 56 | 9460 | -0.007703 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | 9461 | 0.020367 |
|
||
| 7 1 3 2 | 12 11 1 1 | 112 56 | 9462 | 0.007385 |
|
||
| 7 1 3 2 | 13 11 1 1 | 113 56 | 9463 | -0.010619 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | 9464 | -0.009401 |
|
||
| 1 1 5 2 | 15 11 1 1 | 131 56 | 9481 | 0.011331 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.033692 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.008512 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | 9664 | -0.007453 |
|
||
| 1 1 5 2 | 17 12 2 1 | 160 57 | 9680 | 0.007403 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | 11363 | 0.007197 |
|
||
| 6 1 1 1 | 2 25 2 1 | 18 25 | 21794 | -0.008546 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | 21795 | 0.007619 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | 22019 | -0.007876 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.020118 |
|
||
| 6 1 1 1 | 13 22 1 2 | 13 49 | 24525 | 0.009236 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.021536 |
|
||
| 6 1 1 1 | 5 18 1 3 | 5 72 | 27139 | 0.009133 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.020445 |
|
||
| 6 1 1 1 | 4 18 2 3 | 20 72 | 27154 | 0.007611 |
|
||
| 6 1 1 1 | 5 18 2 3 | 21 72 | 27155 | -0.007882 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | 27251 | 0.007185 |
|
||
| 6 1 1 1 | 6 19 1 3 | 6 73 | 27254 | -0.008199 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | 27278 | 0.009567 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | 27279 | 0.012533 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | 27283 | -0.008034 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | 27487 | 0.013686 |
|
||
| 6 1 1 1 | 13 21 1 3 | 13 75 | 27489 | 0.007893 |
|
||
| 6 1 1 1 | 14 24 3 3 | 46 78 | 27864 | -0.009555 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | 27947 | 0.007119 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | 27950 | 0.007314 |
|
||
| 6 1 1 1 | 9 25 3 3 | 41 79 | 27973 | 0.008238 |
|
||
| 6 1 1 1 | 11 25 3 3 | 43 79 | 27975 | 0.007003 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.019423 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.033748 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | 27197 | -0.008385 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.008740 |
|
||
| 5 1 2 1 | 18 18 1 3 | 66 72 | 27200 | -0.010607 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | 27305 | 0.020781 |
|
||
| 5 1 2 1 | 11 19 1 3 | 59 73 | 27307 | 0.012081 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | 27320 | 0.017420 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | 27322 | 0.009724 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | 27530 | 0.007117 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | 27780 | -0.008008 |
|
||
| 5 1 2 1 | 8 25 1 3 | 56 79 | 27988 | 0.007787 |
|
||
| 8 1 3 1 | 1 25 1 1 | 77 25 | 21853 | 0.007009 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | 27446 | 0.012627 |
|
||
| 8 1 3 1 | 3 23 1 3 | 79 77 | 27783 | -0.009127 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.015371 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.021873 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | 27115 | -0.015763 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | 27449 | 0.008595 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | 27472 | 0.015359 |
|
||
| 2 1 5 1 | 13 20 2 3 | 112 74 | 27474 | 0.009931 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | 27697 | 0.008980 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | 28031 | 0.008386 |
|
||
| 6 2 1 2 | 14 3 2 1 | 30 84 | 28532 | 0.007105 |
|
||
| 6 5 1 5 | 3 4 1 1 | 3 115 | 32039 | -0.007105 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | 31872 | 0.008980 |
|
||
| 8 5 3 5 | 6 9 1 2 | 82 148 | 35880 | -0.007666 |
|
||
| 7 4 1 1 | 5 3 1 2 | 5 11 | 39223 | -0.007421 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | 48802 | -0.010559 |
|
||
| 8 3 1 1 | 8 10 3 3 | 24 40 | 48890 | 0.007234 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | 48955 | -0.017596 |
|
||
| 8 3 1 1 | 6 12 1 3 | 6 42 | 49016 | 0.007500 |
|
||
| 7 3 2 1 | 14 10 1 3 | 38 40 | 48904 | -0.009809 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.023452 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | 48844 | -0.008959 |
|
||
| 6 3 3 1 | 8 10 1 3 | 48 40 | 48914 | 0.008497 |
|
||
| 4 3 5 1 | 6 8 2 3 | 70 38 | 48792 | 0.013491 |
|
||
| 4 3 5 1 | 7 8 2 3 | 71 38 | 48793 | -0.007137 |
|
||
| 4 3 5 1 | 8 8 2 3 | 72 38 | 48794 | 0.007267 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | 49002 | -0.007467 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | 49067 | 0.013675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197056
|
||
|
||
Printed all double excitations greater than 0.006838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7219 %
|
||
|
||
Double Excitation Contribution : 5.2781 %
|
||
|
||
||T1||/||T2|| : 4.2363
|
||
|
||
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 | 49 | | -0.404200 |
|
||
| 5 2 | 2 1 | 50 | | 0.868316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.080936 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.049370 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.091325 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.046158 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.050694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194650
|
||
|
||
Printed all double excitations greater than 0.045948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2058487430 5.6014292357
|
||
2 0.4875655029 13.2673322275
|
||
3 0.6636758850 18.0595394990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.186127845867063
|
||
@@ 6 2 -108.904411085978822
|
||
@@ 6 3 -108.728300703848220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5013 % / 1.1085 %
|
||
|
||
||T1||/||T2|| : 7.8179
|
||
|
||
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 | 33 | | 0.977076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.026304 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028230 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.050918 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.039772 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.039677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
|
||
Printed all double excitations greater than 0.025376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5750 %
|
||
|
||
||T1||/||T2|| : 11.3837
|
||
|
||
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 | 49 | | 0.822239 |
|
||
| 5 2 | 2 1 | 50 | | 0.484903 |
|
||
| 5 2 | 3 1 | 51 | | 0.246421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004664 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012240 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003815 |
|
||
| 5 2 1 1 | 10 5 3 2 | 66 20 | (-) 3296 | -0.003669 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | -0.003744 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008960 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007419 |
|
||
| 6 2 2 1 | 7 5 1 2 | 91 20 | (-) 3321 | -0.003669 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005870 |
|
||
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004167 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006229 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007070 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.003921 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007070 |
|
||
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.003624 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.007984 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.005038 |
|
||
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | -0.004117 |
|
||
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003727 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.003886 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007072 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.005825 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.006906 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | -0.003544 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | -0.004780 |
|
||
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.004045 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005486 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007446 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.010188 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.010135 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.006266 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.008395 |
|
||
| 5 1 1 2 | 7 22 2 1 | 35 67 | (+) 11255 | -0.004176 |
|
||
| 5 1 1 2 | 7 22 2 1 | 35 67 | (-) 11255 | -0.004788 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005395 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.005287 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.008230 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.004704 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.005633 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.009265 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.005885 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | -0.004042 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.005947 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.010164 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.006653 |
|
||
| 7 1 3 2 | 13 11 1 1 | 113 56 | (-) 9463 | -0.004210 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.005319 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.015297 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004668 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003706 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | 0.003594 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.003845 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.003821 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003622 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.009944 |
|
||
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.006214 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.012122 |
|
||
| 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | -0.004798 |
|
||
| 6 1 1 1 | 6 18 1 3 | 6 72 | (-) 27140 | 0.004651 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.007706 |
|
||
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004116 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.005456 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.004583 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.007172 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.005790 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.007805 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004727 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.004226 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.005847 |
|
||
| 6 1 1 1 | 7 19 3 3 | 39 73 | (+) 27287 | 0.003583 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.006790 |
|
||
| 6 1 1 1 | 5 20 1 3 | 5 74 | (+) 27367 | 0.003814 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.006518 |
|
||
| 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.003886 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | -0.003664 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.003748 |
|
||
| 6 1 1 1 | 9 25 3 3 | 41 79 | (-) 27973 | -0.003547 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.008944 |
|
||
| 5 1 2 1 | 16 17 1 3 | 64 71 | (+) 27084 | -0.003594 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003695 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004383 |
|
||
| 5 1 2 1 | 19 17 1 3 | 67 71 | (+) 27087 | 0.003929 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | 0.004681 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.004759 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.006890 |
|
||
| 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | 0.004676 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | -0.004312 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.004271 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008093 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.004755 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007424 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.004213 |
|
||
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003965 |
|
||
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.004242 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | 0.005390 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005911 |
|
||
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004684 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.006302 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.008620 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.006529 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.004263 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.005307 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.004037 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | -0.004627 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004092 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | -0.003828 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004092 |
|
||
| 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | -0.003602 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.006022 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004383 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.008627 |
|
||
| 5 3 3 2 | 15 11 1 1 | 71 35 | (+) 42025 | 0.004050 |
|
||
| 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003656 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | -0.005411 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.005111 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.008049 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.005061 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010946 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | (+) 48844 | 0.003818 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.004181 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004141 |
|
||
| 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.003940 |
|
||
| 4 3 5 1 | 6 8 2 3 | 70 38 | (-) 48792 | -0.003586 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | 0.003767 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.006881 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.003757 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003879 |
|
||
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.004045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.003500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5415 % / 1.2610 %
|
||
|
||
||T1||/||T2|| : 7.3809
|
||
|
||
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 | 49 | | -0.504718 |
|
||
| 5 2 | 2 1 | 50 | | 0.805431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.035488 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.040559 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2417358556 6.5779672452
|
||
2 0.5295388760 14.4094858077
|
||
3 0.6763532626 18.4045084895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.150240733255686
|
||
@@ 7 2 -108.862437712943361
|
||
@@ 7 3 -108.715623326326579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0645 %
|
||
|
||
Double Excitation Contribution : 5.9355 %
|
||
|
||
||T1||/||T2|| : 3.9809
|
||
|
||
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 | 33 | | 0.957059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.073905 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125431 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.103842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193974
|
||
|
||
Printed all double excitations greater than 0.048726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0772 %
|
||
|
||
Double Excitation Contribution : 2.9228 %
|
||
|
||
||T1||/||T2|| : 5.7632
|
||
|
||
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 | 57 | | 0.869128 |
|
||
| 5 3 | 2 1 | 58 | | 0.406178 |
|
||
| 5 3 | 3 1 | 59 | | 0.203788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.030056 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | 3234 | -0.009906 |
|
||
| 5 3 1 1 | 8 5 3 2 | 64 20 | 3294 | 0.007405 |
|
||
| 5 3 1 1 | 18 5 3 2 | 74 20 | 3304 | -0.007405 |
|
||
| 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | -0.011971 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | 6327 | -0.016539 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | 6330 | -0.010193 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | 6331 | -0.009814 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.016073 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.008721 |
|
||
| 6 3 2 1 | 8 4 1 2 | 92 19 | 3152 | -0.007489 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | 3168 | -0.013103 |
|
||
| 7 3 3 1 | 10 4 1 2 | 110 19 | 3170 | 0.009704 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | 3345 | 0.012275 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | 3182 | 0.016349 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | 3184 | 0.007988 |
|
||
| 1 3 5 1 | 15 4 1 2 | 131 19 | 3191 | -0.009525 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | 3192 | -0.016349 |
|
||
| 1 3 5 1 | 17 4 1 2 | 133 19 | 3193 | -0.006919 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | 3198 | -0.007988 |
|
||
| 1 3 5 1 | 9 8 2 3 | 152 38 | 6442 | -0.010651 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | 6443 | -0.016726 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | 6445 | 0.009714 |
|
||
| 1 3 5 1 | 14 8 2 3 | 157 38 | 6447 | -0.007155 |
|
||
| 1 3 5 1 | 15 8 2 3 | 158 38 | 6448 | -0.008107 |
|
||
| 1 3 5 1 | 2 10 2 3 | 145 40 | 6775 | -0.007326 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | 9579 | 0.007197 |
|
||
| 5 1 1 3 | 14 14 1 1 | 14 67 | 11234 | 0.007233 |
|
||
| 5 1 1 3 | 26 14 1 1 | 26 67 | 11246 | 0.011331 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.022770 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.018921 |
|
||
| 5 1 1 3 | 8 14 2 1 | 36 67 | 11256 | -0.014262 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | 11258 | -0.020740 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | 11259 | -0.018868 |
|
||
| 5 1 1 3 | 12 14 2 1 | 40 67 | 11260 | 0.007703 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | 11261 | 0.020367 |
|
||
| 5 1 1 3 | 14 14 2 1 | 42 67 | 11262 | -0.007385 |
|
||
| 5 1 1 3 | 15 14 2 1 | 43 67 | 11263 | -0.010619 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | 11264 | -0.009401 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.033692 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.008512 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.019438 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | 11456 | -0.007453 |
|
||
| 6 1 2 3 | 6 15 1 1 | 90 68 | 11480 | -0.007403 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.020149 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.015427 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | 9466 | -0.016044 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | 9467 | -0.019183 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | 9469 | 0.015615 |
|
||
| 1 1 5 3 | 5 3 1 1 | 121 56 | 9471 | -0.009330 |
|
||
| 1 1 5 3 | 6 3 1 1 | 122 56 | 9472 | -0.009768 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | 11217 | 0.007875 |
|
||
| 1 1 5 3 | 8 14 1 1 | 124 67 | 11344 | 0.007509 |
|
||
| 1 1 5 3 | 22 14 1 1 | 138 67 | 11358 | -0.008342 |
|
||
| 1 1 5 3 | 5 14 2 1 | 148 67 | 11368 | 0.009655 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | 11371 | 0.008063 |
|
||
| 1 1 5 3 | 10 14 2 1 | 153 67 | 11373 | -0.008790 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | 11521 | 0.014313 |
|
||
| 6 4 1 1 | 4 3 2 2 | 20 11 | 20200 | -0.007421 |
|
||
| 7 1 1 1 | 1 25 3 1 | 33 25 | 29789 | -0.008546 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | 29790 | 0.007619 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | 29999 | -0.007876 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.020118 |
|
||
| 7 1 1 1 | 13 22 1 2 | 13 49 | 32505 | 0.009236 |
|
||
| 7 1 1 1 | 1 20 1 3 | 1 74 | 35343 | -0.007105 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.019423 |
|
||
| 5 1 3 1 | 21 25 1 1 | 77 25 | 29833 | 0.007009 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | 35176 | 0.008980 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.033748 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | 36513 | -0.008385 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.008740 |
|
||
| 7 2 1 2 | 2 3 3 1 | 34 84 | 36516 | -0.010607 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | 36599 | -0.008034 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | 36621 | 0.017420 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | 36623 | 0.009724 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | 36636 | 0.020781 |
|
||
| 7 2 1 2 | 10 4 3 1 | 42 85 | 36638 | 0.012081 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | 36846 | 0.007117 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | 37096 | -0.008008 |
|
||
| 7 2 1 2 | 15 8 3 1 | 47 89 | 37099 | -0.009127 |
|
||
| 7 2 1 2 | 14 9 1 1 | 14 90 | 37180 | -0.009555 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | 37289 | 0.007787 |
|
||
| 7 2 1 2 | 8 10 2 1 | 24 91 | 37304 | 0.008238 |
|
||
| 7 2 1 2 | 10 10 2 1 | 26 91 | 37306 | 0.007003 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | 36762 | 0.012627 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | 36765 | 0.008595 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.015371 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.021873 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | 36431 | -0.015763 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | 36788 | 0.013686 |
|
||
| 5 2 3 2 | 24 5 1 1 | 80 86 | 36790 | 0.007893 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | 37013 | -0.008980 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | 37347 | 0.008386 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.020445 |
|
||
| 3 2 5 2 | 3 2 1 1 | 87 83 | 36455 | 0.007611 |
|
||
| 3 2 5 2 | 4 2 1 1 | 88 83 | 36456 | -0.007882 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.021536 |
|
||
| 3 2 5 2 | 3 2 2 1 | 102 83 | 36470 | 0.009133 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | 36567 | 0.007185 |
|
||
| 3 2 5 2 | 4 3 1 1 | 88 84 | 36570 | -0.008199 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | 36594 | 0.009567 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | 36595 | 0.012533 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | 36803 | 0.015359 |
|
||
| 3 2 5 2 | 11 5 1 1 | 95 86 | 36805 | 0.009931 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | 37263 | 0.007119 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | 37266 | 0.007314 |
|
||
| 3 2 5 2 | 13 14 2 1 | 112 95 | 37848 | -0.007105 |
|
||
| 5 5 3 5 | 26 9 1 2 | 82 148 | 43860 | -0.007666 |
|
||
| 8 1 1 2 | 1 19 3 1 | 17 64 | 50611 | 0.013491 |
|
||
| 8 1 1 2 | 2 19 3 1 | 18 64 | 50612 | -0.007137 |
|
||
| 8 1 1 2 | 3 19 3 1 | 19 64 | 50613 | 0.007267 |
|
||
| 8 1 1 2 | 8 20 2 1 | 16 65 | 50682 | 0.007234 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | 50747 | -0.017596 |
|
||
| 7 1 2 2 | 8 20 1 1 | 32 65 | 50698 | -0.008497 |
|
||
| 7 1 2 2 | 1 22 1 1 | 25 67 | 50835 | 0.007500 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.023452 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | 50636 | -0.008959 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | 50794 | -0.007467 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | 50859 | 0.013675 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | 50586 | 0.010559 |
|
||
| 4 1 5 2 | 1 20 1 1 | 57 65 | 50723 | -0.009809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197056
|
||
|
||
Printed all double excitations greater than 0.006838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7219 %
|
||
|
||
Double Excitation Contribution : 5.2781 %
|
||
|
||
||T1||/||T2|| : 4.2363
|
||
|
||
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 | 57 | | -0.404200 |
|
||
| 5 3 | 2 1 | 58 | | 0.868316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.091325 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.046158 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.080936 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.049370 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.050694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194650
|
||
|
||
Printed all double excitations greater than 0.045948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2058487430 5.6014292357
|
||
2 0.4875655029 13.2673322275
|
||
3 0.6636758850 18.0595394990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.186127845867077
|
||
@@ 7 2 -108.904411085978822
|
||
@@ 7 3 -108.728300703848234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5013 % / 1.1085 %
|
||
|
||
||T1||/||T2|| : 7.8179
|
||
|
||
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 | 33 | | 0.977076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.026304 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028230 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.039772 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.039677 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.050918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
|
||
Printed all double excitations greater than 0.025376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5750 %
|
||
|
||
||T1||/||T2|| : 11.3837
|
||
|
||
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 | 57 | | 0.822239 |
|
||
| 5 3 | 2 1 | 58 | | 0.484903 |
|
||
| 5 3 | 3 1 | 59 | | 0.246421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004664 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012240 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003815 |
|
||
| 5 3 1 1 | 8 5 3 2 | 64 20 | (-) 3294 | -0.003669 |
|
||
| 5 3 1 1 | 18 5 3 2 | 74 20 | (-) 3304 | 0.003669 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | -0.003744 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008960 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007419 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005870 |
|
||
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004167 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006229 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007070 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007070 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.003921 |
|
||
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.003624 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.007984 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.005038 |
|
||
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | -0.004117 |
|
||
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003727 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.003845 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.004704 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.005633 |
|
||
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.004045 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.005885 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | -0.004042 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.005947 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.010164 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.006653 |
|
||
| 5 1 1 3 | 15 14 2 1 | 43 67 | (-) 11263 | -0.004210 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.005319 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.015297 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004668 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003706 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.009265 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | 0.003594 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.006906 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | -0.004780 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007446 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.010135 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.008395 |
|
||
| 1 1 5 3 | 5 3 1 1 | 121 56 | (-) 9471 | -0.004788 |
|
||
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.005287 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.003757 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.008230 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.003886 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007072 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004383 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.003821 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003622 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.009944 |
|
||
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.006214 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.008944 |
|
||
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.004242 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004092 |
|
||
| 7 2 1 2 | 16 2 2 1 | 32 83 | (+) 36400 | -0.003594 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003695 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004383 |
|
||
| 7 2 1 2 | 3 2 3 1 | 35 83 | (+) 36403 | 0.003929 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | 0.004681 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.004759 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.006890 |
|
||
| 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | 0.004676 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | -0.004312 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.007805 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004727 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.004226 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.005847 |
|
||
| 7 2 1 2 | 7 4 1 1 | 7 85 | (+) 36603 | 0.003583 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.006022 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008093 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.004755 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.004271 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007424 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.004213 |
|
||
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004684 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003656 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003965 |
|
||
| 7 2 1 2 | 8 10 2 1 | 24 91 | (-) 37304 | -0.003547 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | 0.005390 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005911 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.005307 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.004037 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.006302 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.008620 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.006529 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.004263 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.006790 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | 0.005411 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.006518 |
|
||
| 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.003886 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004092 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | -0.003828 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.008627 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.007706 |
|
||
| 3 2 5 2 | 4 2 1 1 | 88 83 | (+) 36456 | -0.004050 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.012122 |
|
||
| 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | -0.004798 |
|
||
| 3 2 5 2 | 4 2 2 1 | 103 83 | (-) 36471 | 0.004651 |
|
||
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004116 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.005456 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.004583 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.007172 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.005790 |
|
||
| 3 2 5 2 | 3 4 1 1 | 87 85 | (+) 36683 | 0.003814 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | -0.004627 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | -0.003664 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.003748 |
|
||
| 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | -0.003602 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003879 |
|
||
| 8 1 1 2 | 1 19 3 1 | 17 64 | (-) 50611 | -0.003586 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.008049 |
|
||
| 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.003940 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.005061 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010946 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | (+) 50636 | 0.003818 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.004181 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004141 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | 0.003767 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.006881 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.005825 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | 0.003544 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.004045 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.005111 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005486 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.010188 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.006266 |
|
||
| 4 1 5 2 | 7 18 2 1 | 71 63 | (+) 50593 | 0.004176 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.003500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5415 % / 1.2610 %
|
||
|
||
||T1||/||T2|| : 7.3809
|
||
|
||
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 | 57 | | -0.504718 |
|
||
| 5 3 | 2 1 | 58 | | 0.805431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.035357 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.040559 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.035488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2480559621 6.7499460915
|
||
2 0.2746911962 7.4747276789
|
||
3 0.7636027076 20.7786866611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.143920626753612
|
||
@@ 8 2 -109.117285392697880
|
||
@@ 8 3 -108.628373881269042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6078 %
|
||
|
||
Double Excitation Contribution : 2.3922 %
|
||
|
||
||T1||/||T2|| : 6.3876
|
||
|
||
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 | 41 | | 0.689828 |
|
||
| 7 2 | 1 1 | 25 | | -0.689826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007180 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007179 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.013271 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.013415 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.011424 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.013273 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.013415 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.011424 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010612 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008348 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009967 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008357 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008391 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006425 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006425 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.026752 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.019906 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.017315 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008557 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008239 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023014 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023877 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017404 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008684 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008239 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008591 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006491 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008393 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023013 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023876 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017405 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008684 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008239 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.026752 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.019907 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.017315 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008557 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008239 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008589 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006491 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009966 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008357 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010613 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008348 |
|
||
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006275 |
|
||
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006275 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007394 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018296 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011209 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018297 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011210 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007772 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010156 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007467 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007468 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.007840 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.007840 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018147 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018147 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012773 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012773 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007395 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018297 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011210 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018297 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011210 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007467 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007770 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010156 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007467 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018148 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.007840 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.007840 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012773 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012773 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018147 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008392 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008239 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010273 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006885 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010919 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006876 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006744 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008590 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006491 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006295 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006601 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009982 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008239 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007088 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008392 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009982 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008239 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006745 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008590 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.008239 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006491 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006294 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006600 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010917 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006876 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007087 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010271 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197593
|
||
|
||
Printed all double excitations greater than 0.006187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1466 %
|
||
|
||
Double Excitation Contribution : 2.8534 %
|
||
|
||
||T1||/||T2|| : 5.8348
|
||
|
||
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 | 41 | | 0.689881 |
|
||
| 7 2 | 1 1 | 25 | | 0.689882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.040315 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.040314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.197126
|
||
|
||
Printed all double excitations greater than 0.033784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5238 %
|
||
|
||
Double Excitation Contribution : 5.4762 %
|
||
|
||
||T1||/||T2|| : 4.1546
|
||
|
||
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 | 42 | | 0.677750 |
|
||
| 7 2 | 2 1 | 26 | | 0.677823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.059695 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.069518 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.069528 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.059684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2085352617 5.6745331279
|
||
2 0.2458357094 6.6895299409
|
||
3 0.7594482647 20.6656385175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.183441327180105
|
||
@@ 8 2 -109.146140879503633
|
||
@@ 8 3 -108.632528324230037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.5083 %
|
||
|
||
||T1||/||T2|| : 12.1480
|
||
|
||
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 | 41 | | 0.693164 |
|
||
| 7 2 | 1 1 | 25 | | 0.693151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.003471 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.003471 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006634 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.006550 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005737 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006634 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.006550 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005737 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003961 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003373 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005175 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004234 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.011222 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009163 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007860 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | (-) 5908 | -0.003615 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.013446 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.010630 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009081 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004502 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010854 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.013443 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007707 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010630 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007546 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009081 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004501 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.011224 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.009164 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007861 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | (-) 7043 | -0.003615 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005175 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004234 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003961 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003373 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003611 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008562 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005422 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003724 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003591 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003703 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004898 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003290 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008137 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.005365 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.007442 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004371 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005044 |
|
||
| 5 4 2 2 | 2 4 1 1 | 50 49 | (+) 17422 | 0.003514 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003844 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003319 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003921 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005549 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004560 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008374 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006171 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003611 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003724 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003591 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008562 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005422 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003290 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003702 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004898 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008374 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004371 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.005365 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.007442 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005045 |
|
||
| 7 1 1 2 | 2 12 3 1 | 34 57 | (+) 31086 | 0.003515 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003844 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003319 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006170 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008137 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003921 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005549 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004560 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004720 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004131 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004080 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003653 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005199 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003329 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003334 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004219 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003591 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003375 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003336 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004720 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004132 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003589 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003376 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003334 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004219 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010855 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007707 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007546 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004080 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005200 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003329 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003336 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1993 % / 0.6815 %
|
||
|
||
||T1||/||T2|| : 10.6083
|
||
|
||
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 | 41 | | -0.695009 |
|
||
| 7 2 | 1 1 | 25 | | 0.695017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.020049 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.020049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3537 % / 1.1986 %
|
||
|
||
||T1||/||T2|| : 7.9637
|
||
|
||
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 | 42 | | 0.687868 |
|
||
| 7 2 | 2 1 | 26 | | 0.687847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.025833 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.030678 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.030680 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.025831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024918
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3919765888978759
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2447901459592998
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2969432458104677
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3015067798098556
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3055033343638911
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3065299045662044
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3067472196735253
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3068127051783165
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3068310482048844
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3068313164230858
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3068317228366055
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3068316937215769
|
||
Iter. 12: Coupled cluster CCSD energy : -109.3068318339674789
|
||
Iter. 13: Coupled cluster CCSD energy : -109.3068317682921133
|
||
Iter. 14: Coupled cluster CCSD energy : -109.3068318221372550
|
||
Iter. 15: Coupled cluster CCSD energy : -109.3068318167606492
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.306831816761
|
||
Final 2-norm of the CC vector function: 7.17282749D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
|
||
Total RSTAR energy: -109.3919765889
|
||
|
||
Total CCSD energy: -109.3068318168
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.3963710949 10.7858061540
|
||
2 0.5289402548 14.3931964982
|
||
3 0.5371127082 14.6155802657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.910460721825501
|
||
@@ 1 2 -108.777891561932520
|
||
@@ 1 3 -108.769719108604377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6962 %
|
||
|
||
Double Excitation Contribution : 98.3038 %
|
||
|
||
||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 2 | 1 1 | 82 | | -0.077315 |
|
||
| 2 2 | 2 1 | 83 | | -0.027237 |
|
||
| 3 3 | 1 1 | 97 | | -0.077315 |
|
||
| 3 3 | 2 1 | 98 | | -0.027237 |
|
||
| 5 5 | 1 2 | 140 | | 0.032400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.379912 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.379912 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.752632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
Printed all single excitations greater than 0.026048
|
||
|
||
Printed all double excitations greater than 0.198297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0259 %
|
||
|
||
Double Excitation Contribution : 70.9741 %
|
||
|
||
||T1||/||T2|| : 0.6395
|
||
|
||
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 | 82 | | -0.364802 |
|
||
| 3 3 | 1 1 | 97 | | 0.364802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.503480 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.503480 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.185815 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.185815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9177
|
||
|
||
Printed all single excitations greater than 0.107751
|
||
|
||
Printed all double excitations greater than 0.168492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6609 %
|
||
|
||
Double Excitation Contribution : 98.3391 %
|
||
|
||
||T1||/||T2|| : 0.1300
|
||
|
||
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 | 82 | | -0.086279 |
|
||
| 3 3 | 1 1 | 97 | | 0.086279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.641040 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.641040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9147
|
||
|
||
Printed all single excitations greater than 0.025776
|
||
|
||
Printed all double excitations greater than 0.198332
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.3950074086 10.7486983620
|
||
2 0.5327543202 14.4969824969
|
||
3 0.5698984239 15.5077249743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.911824408130144
|
||
@@ 1 2 -108.774077496546070
|
||
@@ 1 3 -108.736933392827964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 99.4054 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
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 | 82 | | -0.045766 |
|
||
| 3 3 | 1 1 | 97 | | 0.045766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.014337
|
||
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3478 % / 1.2851 %
|
||
|
||
||T1||/||T2|| : 7.7614
|
||
|
||
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 | 55 | | 0.962297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.028078 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.041972 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.041972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.198360
|
||
|
||
|
||
Printed all double excitations greater than 0.025557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8941 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0126 % / 36.0933 %
|
||
|
||
||T1||/||T2|| : 1.2479
|
||
|
||
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 | 82 | | 0.538390 |
|
||
| 3 3 | 1 1 | 97 | | -0.538390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.570517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.156069
|
||
|
||
|
||
Printed all double excitations greater than 0.125069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4243634672 11.5475173500
|
||
2 0.5459307725 14.8555320012
|
||
3 0.5530721169 15.0498578688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.882468349585665
|
||
@@ 2 2 -108.760901044309747
|
||
@@ 2 3 -108.753759699859245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.5025 %
|
||
|
||
Double Excitation Contribution : 42.4975 %
|
||
|
||
||T1||/||T2|| : 1.1632
|
||
|
||
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 | 97 | | 0.739425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.484264 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.174277 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.309478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.151661
|
||
|
||
Printed all double excitations greater than 0.130380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9968 %
|
||
|
||
Double Excitation Contribution : 6.0032 %
|
||
|
||
||T1||/||T2|| : 3.9570
|
||
|
||
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 | 46 | | 0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.060356 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.054178 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051181 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.107370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.193904
|
||
|
||
Printed all double excitations greater than 0.049003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0421 %
|
||
|
||
Double Excitation Contribution : 63.9579 %
|
||
|
||
||T1||/||T2|| : 0.7507
|
||
|
||
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 | 97 | | 0.581070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.337588 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.306780 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.575609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.120070
|
||
|
||
Printed all double excitations greater than 0.159947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3758468535 10.2273131353
|
||
2 0.4562313374 12.4146862110
|
||
3 0.5170300916 14.0691044704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.930984963236952
|
||
@@ 2 2 -108.850600479345985
|
||
@@ 2 3 -108.789801725170420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 3.8838 %
|
||
|
||
||T1||/||T2|| : 4.8856
|
||
|
||
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 | 97 | | 0.960777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.041834 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047740 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.116515 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.045636 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.085773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.195938
|
||
|
||
|
||
Printed all double excitations greater than 0.040105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8670 % / 82.0265 %
|
||
|
||
||T1||/||T2|| : 0.2550
|
||
|
||
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 | 46 | | -0.091279 |
|
||
| 2 1 | 1 3 | 31 | | 0.199543 |
|
||
| 2 1 | 2 3 | 32 | | 0.051846 |
|
||
| 2 1 | 3 3 | 33 | | 0.051981 |
|
||
| 6 5 | 1 2 | 97 | | 0.060850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596874 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.329537 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.628554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.049423
|
||
|
||
|
||
Printed all double excitations greater than 0.193797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2245 %
|
||
|
||
Double Excitation Contribution (+/-): 34.3335 % / 44.4420 %
|
||
|
||
||T1||/||T2|| : 0.5191
|
||
|
||
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 | 46 | | -0.313631 |
|
||
| 6 5 | 1 2 | 97 | | 0.315667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.566455 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.501356 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.387957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.092140
|
||
|
||
|
||
Printed all double excitations greater than 0.177511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4243634672 11.5475173500
|
||
2 0.5459307725 14.8555320012
|
||
3 0.5530721169 15.0498578688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.882468349585665
|
||
@@ 3 2 -108.760901044309762
|
||
@@ 3 3 -108.753759699859245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.5025 %
|
||
|
||
Double Excitation Contribution : 42.4975 %
|
||
|
||
||T1||/||T2|| : 1.1632
|
||
|
||
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 | 97 | | 0.739425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.174277 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.484264 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.309478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.151661
|
||
|
||
Printed all double excitations greater than 0.130380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9968 %
|
||
|
||
Double Excitation Contribution : 6.0032 %
|
||
|
||
||T1||/||T2|| : 3.9570
|
||
|
||
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 | 54 | | 0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.060356 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051181 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.054178 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.107370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.193904
|
||
|
||
Printed all double excitations greater than 0.049003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0421 %
|
||
|
||
Double Excitation Contribution : 63.9579 %
|
||
|
||
||T1||/||T2|| : 0.7507
|
||
|
||
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 | 97 | | 0.581070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.337588 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.575609 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.306780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.120070
|
||
|
||
Printed all double excitations greater than 0.159947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3758468535 10.2273131353
|
||
2 0.4562313374 12.4146862110
|
||
3 0.5170300916 14.0691044704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.930984963236952
|
||
@@ 3 2 -108.850600479345985
|
||
@@ 3 3 -108.789801725170420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 3.8838 %
|
||
|
||
||T1||/||T2|| : 4.8856
|
||
|
||
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 | 97 | | 0.960777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.041834 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.116515 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.045636 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047740 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.085773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.195938
|
||
|
||
|
||
Printed all double excitations greater than 0.040105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8670 % / 82.0265 %
|
||
|
||
||T1||/||T2|| : 0.2550
|
||
|
||
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 | 54 | | -0.091279 |
|
||
| 3 1 | 1 3 | 31 | | 0.199543 |
|
||
| 3 1 | 2 3 | 32 | | 0.051846 |
|
||
| 3 1 | 3 3 | 33 | | 0.051981 |
|
||
| 7 5 | 1 2 | 97 | | 0.060850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.596874 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.329537 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.628554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.049423
|
||
|
||
|
||
Printed all double excitations greater than 0.193797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2245 %
|
||
|
||
Double Excitation Contribution (+/-): 34.3335 % / 44.4420 %
|
||
|
||
||T1||/||T2|| : 0.5191
|
||
|
||
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 | 54 | | -0.313631 |
|
||
| 7 5 | 1 2 | 97 | | 0.315667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.501356 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.566455 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.387957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.092140
|
||
|
||
|
||
Printed all double excitations greater than 0.177511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.4567932639 12.4299770092
|
||
2 0.5289403539 14.3931991944
|
||
3 0.5371124533 14.6155733303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.850038552835983
|
||
@@ 4 2 -108.777891462852139
|
||
@@ 4 3 -108.769719363475403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0318 %
|
||
|
||
Double Excitation Contribution : 99.9682 %
|
||
|
||
||T1||/||T2|| : 0.0178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.012027 |
|
||
| 2 3 | 11 1 | 50 | | 0.003634 |
|
||
| 3 2 | 5 1 | 29 | | -0.012026 |
|
||
| 3 2 | 11 1 | 35 | | -0.003633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486790 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486785 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486785 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.003565
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2071 %
|
||
|
||
Double Excitation Contribution : 81.7929 %
|
||
|
||
||T1||/||T2|| : 0.4718
|
||
|
||
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 | 40 | | -0.288925 |
|
||
| 3 2 | 1 1 | 25 | | -0.288925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.545927 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.251588 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.545927 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.251588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.085340
|
||
|
||
Printed all double excitations greater than 0.180879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8740 %
|
||
|
||
Double Excitation Contribution : 99.1260 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
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 | 40 | | -0.062588 |
|
||
| 3 2 | 1 1 | 25 | | -0.062588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.333219 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.597195 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.333219 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.597195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.018698
|
||
|
||
Printed all double excitations greater than 0.199124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.3950074281 10.7486988906
|
||
2 0.4537016097 12.3458488183
|
||
3 0.5504847601 14.9794523099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.911824388704119
|
||
@@ 4 2 -108.853130207058996
|
||
@@ 4 3 -108.756347056621124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0807 % / 99.4054 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
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 | 40 | | -0.045764 |
|
||
| 3 2 | 1 1 | 25 | | -0.045764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.488489 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.476329 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.488489 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.476329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.014336
|
||
|
||
|
||
Printed all double excitations greater than 0.199486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 97.2855 %
|
||
|
||
||T1||/||T2|| : 0.1607
|
||
|
||
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 | 40 | | -0.106224 |
|
||
| 3 2 | 1 1 | 25 | | 0.106224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.497634 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.458963 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.497634 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.031740
|
||
|
||
|
||
Printed all double excitations greater than 0.197465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5362 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3128 % / 53.1510 %
|
||
|
||
||T1||/||T2|| : 0.8781
|
||
|
||
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 | 40 | | 0.449146 |
|
||
| 3 2 | 1 1 | 25 | | -0.449145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.235098 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.300282 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.349503 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.300282 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.349503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
|
||
Printed all single excitations greater than 0.131964
|
||
|
||
|
||
Printed all double excitations greater than 0.150285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.2235394424 6.0828176519
|
||
2 0.3813746464 10.3777320299
|
||
3 0.5596998202 15.2302068487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.083292374409297
|
||
@@ 5 2 -108.925457170404997
|
||
@@ 5 3 -108.747131996598199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6463 %
|
||
|
||
Double Excitation Contribution : 4.3537 %
|
||
|
||
||T1||/||T2|| : 4.6871
|
||
|
||
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 | 85 | | -0.683334 |
|
||
| 7 3 | 1 1 | 101 | | 0.683334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.046608 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.051840 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.051840 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.046608 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.044358 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.053625 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.044358 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.053625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9308 %
|
||
|
||
Double Excitation Contribution : 4.0692 %
|
||
|
||
||T1||/||T2|| : 4.8554
|
||
|
||
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 | 57 | | -0.397643 |
|
||
| 5 1 | 2 3 | 58 | | -0.406073 |
|
||
| 6 2 | 1 1 | 85 | | 0.544530 |
|
||
| 7 3 | 1 1 | 101 | | 0.544530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048671 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195889
|
||
|
||
Printed all double excitations greater than 0.040344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2320 %
|
||
|
||
Double Excitation Contribution : 5.7680 %
|
||
|
||
||T1||/||T2|| : 4.0419
|
||
|
||
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 | 57 | | 0.869944 |
|
||
| 6 2 | 1 1 | 85 | | 0.236187 |
|
||
| 7 3 | 1 1 | 101 | | 0.236187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056048 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.065703 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073898 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073898 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.048836 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.048836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.194146
|
||
|
||
Printed all double excitations greater than 0.048033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.0986690898 2.6849225124
|
||
2 0.1550702351 4.2196757477
|
||
3 0.4383807267 11.9289463851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.208162726954569
|
||
@@ 5 2 -109.151761581630012
|
||
@@ 5 3 -108.868451090038349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.4236 %
|
||
|
||
||T1||/||T2|| : 12.9076
|
||
|
||
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 | 85 | | 0.689305 |
|
||
| 7 3 | 1 1 | 101 | | 0.689305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003453 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003100 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005644 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005867 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005044 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005644 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005867 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005044 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003453 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003100 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003726 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005174 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003199 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003373 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003839 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003380 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007635 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003455 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003373 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003839 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003380 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003455 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003502 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007506 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005174 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009567 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006242 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003199 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003736 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007635 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003726 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006718 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004967 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003115 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003115 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004047 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010094 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004332 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003946 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006027 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010094 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006027 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005044 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003359 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004163 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003134 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003701 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005897 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003634 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003508 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005044 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003554 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003359 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011109 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003496 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003865 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006228 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003565 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004108 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006405 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004141 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010327 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006941 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006599 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003202 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003835 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003611 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010327 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006941 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003434 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003643 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004047 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010094 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006027 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010094 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004332 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003946 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006027 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004163 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003134 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003701 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005897 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005044 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003359 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003634 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003508 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005044 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003554 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003359 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010327 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006941 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003565 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003865 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006228 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004108 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006599 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003202 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003835 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003611 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006941 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011109 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003496 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006405 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004141 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010327 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003434 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003643 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007506 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009567 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006242 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003736 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006718 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004967 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.003090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 0.5925 %
|
||
|
||
||T1||/||T2|| : 12.0123
|
||
|
||
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 | 85 | | 0.692640 |
|
||
| 7 3 | 1 1 | 101 | | -0.692640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003333 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005863 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005849 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005127 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005863 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005849 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005127 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003333 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014354 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.014378 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010120 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005671 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003518 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009698 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006657 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003729 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004729 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003691 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003838 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003956 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.006949 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003371 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003518 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003729 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003371 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004729 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003838 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003956 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.014354 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.014378 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010120 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005671 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006949 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009698 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006657 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003691 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004132 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010313 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004397 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004014 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006072 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003542 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003822 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003345 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003604 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005708 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003948 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003439 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004625 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011528 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003526 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006085 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003571 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003643 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003456 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004656 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006686 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004321 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003337 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010237 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006879 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003462 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003624 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004132 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003542 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010313 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004397 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004014 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006072 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003822 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003345 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003604 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005708 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003948 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003439 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004625 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003547 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003462 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003571 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003456 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006085 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003643 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004656 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003337 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006879 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.011528 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003526 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006686 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004321 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010237 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003624 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004889 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005308 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006460 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005671 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004547 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005823 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004115 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004889 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005308 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006460 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005671 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004547 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005823 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.003318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 1.1478 %
|
||
|
||
||T1||/||T2|| : 8.4405
|
||
|
||
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 | 57 | | 0.785131 |
|
||
| 5 1 | 2 3 | 58 | | 0.548737 |
|
||
| 5 1 | 3 3 | 59 | | 0.240384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031724 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198611
|
||
|
||
|
||
Printed all double excitations greater than 0.023531
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.2230639227 6.0698781038
|
||
2 0.4843326416 13.1793615959
|
||
3 0.6449566736 17.5501638432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.083767894068529
|
||
@@ 6 2 -108.822499175165945
|
||
@@ 6 3 -108.661875143192489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4555 %
|
||
|
||
Double Excitation Contribution : 5.5445 %
|
||
|
||
||T1||/||T2|| : 4.1275
|
||
|
||
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 | 33 | | 0.958791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060553 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.076296 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127015 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194376
|
||
|
||
Printed all double excitations greater than 0.047094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7376 %
|
||
|
||
Double Excitation Contribution : 4.2624 %
|
||
|
||
||T1||/||T2|| : 4.7393
|
||
|
||
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 | 49 | | 0.830056 |
|
||
| 5 2 | 2 1 | 50 | | 0.455561 |
|
||
| 5 2 | 3 1 | 51 | | 0.220047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067858 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195691
|
||
|
||
Printed all double excitations greater than 0.041291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1838 %
|
||
|
||
Double Excitation Contribution : 6.8162 %
|
||
|
||
||T1||/||T2|| : 3.6974
|
||
|
||
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 | 49 | | -0.468923 |
|
||
| 5 2 | 2 1 | 50 | | 0.829321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.064718 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.132419 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.054732 |
|
||
| 8 3 1 1 | 6 9 1 3 | 6 39 | 48800 | 0.057341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193064
|
||
|
||
Printed all double excitations greater than 0.052216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.1798148523 4.8930110330
|
||
2 0.4397369723 11.9658517038
|
||
3 0.6357683924 17.3001379938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.127016964447392
|
||
@@ 6 2 -108.867094844487582
|
||
@@ 6 3 -108.671063424374566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 1.0525 %
|
||
|
||
||T1||/||T2|| : 8.8423
|
||
|
||
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 | 33 | | 0.977537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024104 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045278 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1434 % / 0.8248 %
|
||
|
||
||T1||/||T2|| : 10.1133
|
||
|
||
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 | 49 | | 0.792721 |
|
||
| 5 2 | 2 1 | 50 | | 0.525028 |
|
||
| 5 2 | 3 1 | 51 | | 0.258978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.026979 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.022281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199029
|
||
|
||
|
||
Printed all double excitations greater than 0.019680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2492 % / 1.5815 %
|
||
|
||
||T1||/||T2|| : 7.3228
|
||
|
||
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 | 49 | | -0.556835 |
|
||
| 5 2 | 2 1 | 50 | | 0.787918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.039263 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.038481 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.034804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.2230639227 6.0698781038
|
||
2 0.4843326416 13.1793615959
|
||
3 0.6449566736 17.5501638432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.083767894068515
|
||
@@ 7 2 -108.822499175165945
|
||
@@ 7 3 -108.661875143192503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4555 %
|
||
|
||
Double Excitation Contribution : 5.5445 %
|
||
|
||
||T1||/||T2|| : 4.1275
|
||
|
||
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 | 33 | | 0.958791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060553 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127015 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.076296 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194376
|
||
|
||
Printed all double excitations greater than 0.047094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7376 %
|
||
|
||
Double Excitation Contribution : 4.2624 %
|
||
|
||
||T1||/||T2|| : 4.7393
|
||
|
||
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 | 57 | | 0.830056 |
|
||
| 5 3 | 2 1 | 58 | | 0.455561 |
|
||
| 5 3 | 3 1 | 59 | | 0.220047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067858 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.044674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195691
|
||
|
||
Printed all double excitations greater than 0.041291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1838 %
|
||
|
||
Double Excitation Contribution : 6.8162 %
|
||
|
||
||T1||/||T2|| : 3.6974
|
||
|
||
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 | 57 | | -0.468923 |
|
||
| 5 3 | 2 1 | 58 | | 0.829321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.132419 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.064718 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.054732 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | 50584 | 0.057341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193064
|
||
|
||
Printed all double excitations greater than 0.052216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.1798148523 4.8930110330
|
||
2 0.4397369723 11.9658517038
|
||
3 0.6357683924 17.3001379938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.127016964447392
|
||
@@ 7 2 -108.867094844487582
|
||
@@ 7 3 -108.671063424374580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 1.0525 %
|
||
|
||
||T1||/||T2|| : 8.8423
|
||
|
||
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 | 33 | | 0.977537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024104 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030255 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1434 % / 0.8248 %
|
||
|
||
||T1||/||T2|| : 10.1133
|
||
|
||
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 | 57 | | 0.792721 |
|
||
| 5 3 | 2 1 | 58 | | 0.525028 |
|
||
| 5 3 | 3 1 | 59 | | 0.258978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.026979 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.022281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199029
|
||
|
||
|
||
Printed all double excitations greater than 0.019680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2492 % / 1.5815 %
|
||
|
||
||T1||/||T2|| : 7.3228
|
||
|
||
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 | 57 | | -0.556835 |
|
||
| 5 3 | 2 1 | 58 | | 0.787918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.038481 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.039263 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.034804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.2020808296 5.4988990965
|
||
2 0.2235396668 6.0828237594
|
||
3 0.7278061485 19.8046127369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.104750987131652
|
||
@@ 8 2 -109.083292149963000
|
||
@@ 8 3 -108.579025668270376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9572 %
|
||
|
||
Double Excitation Contribution : 3.0428 %
|
||
|
||
||T1||/||T2|| : 5.6448
|
||
|
||
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 | 41 | | 0.686818 |
|
||
| 7 2 | 1 1 | 25 | | -0.686819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010605 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.011124 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.009543 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010605 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.011124 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.009543 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012268 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007977 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010124 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007800 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010769 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.030007 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.017571 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.016316 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007823 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010890 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023020 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023163 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016786 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008245 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010890 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011809 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008288 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010769 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023020 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023163 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016786 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008245 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010890 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.030007 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.017572 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.016316 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007823 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010890 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011809 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008288 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010124 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007800 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012269 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007977 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008250 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020353 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011951 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020353 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011951 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006980 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007469 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011267 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.009658 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.009658 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007051 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007051 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009583 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009583 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020981 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020981 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013974 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013974 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007707 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008250 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020353 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011951 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020353 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011951 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.009658 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006980 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007469 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011267 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.009658 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020981 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009583 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007051 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007051 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009583 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013974 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013974 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020981 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007707 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010769 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.018840 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.015020 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.010960 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010890 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012768 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008492 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014912 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008669 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011809 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008288 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006985 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011853 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020611 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.011430 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007043 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010890 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007536 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010769 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011853 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020611 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.011430 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007043 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010890 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011809 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.018840 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.015020 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.010960 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010890 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008288 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014912 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008669 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007536 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012768 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008492 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196934
|
||
|
||
Printed all double excitations greater than 0.006977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6463 %
|
||
|
||
Double Excitation Contribution : 4.3537 %
|
||
|
||
||T1||/||T2|| : 4.6871
|
||
|
||
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 | 41 | | 0.683333 |
|
||
| 7 2 | 1 1 | 25 | | 0.683333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.044358 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.053626 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.044358 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.053626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1314 %
|
||
|
||
Double Excitation Contribution : 10.8686 %
|
||
|
||
||T1||/||T2|| : 2.8637
|
||
|
||
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 | 42 | | 0.656034 |
|
||
| 7 2 | 2 1 | 26 | | 0.656083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.082566 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.090968 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.090972 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.082560 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.108830 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.082186 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.082182 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.108825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.188819
|
||
|
||
Printed all double excitations greater than 0.065935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.1550696107 4.2196587568
|
||
2 0.1918687830 5.2210151714
|
||
3 0.7267271016 19.7752503782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.151762206032686
|
||
@@ 8 2 -109.114963033787632
|
||
@@ 8 3 -108.580104715132734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 0.5926 %
|
||
|
||
||T1||/||T2|| : 12.0121
|
||
|
||
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 | 41 | | 0.692638 |
|
||
| 7 2 | 1 1 | 25 | | 0.692638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003333 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005863 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005849 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005128 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003333 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005863 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005849 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005128 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005522 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003903 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.008008 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007190 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005423 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.013300 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008920 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007912 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003860 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.013300 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008920 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007912 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003860 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.008008 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007190 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005423 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005522 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003903 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004133 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010314 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006072 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003542 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004397 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004014 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003821 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003345 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003604 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005709 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004625 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003949 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003437 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003547 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011526 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003526 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006085 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003571 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003456 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003643 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004656 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003462 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006684 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004321 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004547 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003337 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010237 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006879 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003624 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004133 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003542 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004397 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004014 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010314 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006072 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004625 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003821 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003345 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003604 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005709 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003949 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003437 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003547 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010237 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003571 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006085 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003643 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004656 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003456 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003337 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003462 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006879 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011526 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003526 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006684 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004321 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004547 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003624 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004889 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005308 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.007511 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005983 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004447 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005671 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003832 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006791 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004032 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003519 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005824 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004115 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003372 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006663 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003728 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004889 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005308 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006663 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003519 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005824 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.007511 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005983 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004447 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005671 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004115 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003372 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006791 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004032 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003728 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.003318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.9772 %
|
||
|
||
||T1||/||T2|| : 9.5198
|
||
|
||
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 | 41 | | -0.693422 |
|
||
| 7 2 | 1 1 | 25 | | 0.693422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.022011 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.026811 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.022011 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.026811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2676 % / 2.4574 %
|
||
|
||
||T1||/||T2|| : 5.9747
|
||
|
||
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 | 42 | | 0.681790 |
|
||
| 7 2 | 2 1 | 26 | | 0.681782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.047751 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.047750 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.034204 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.034204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197256
|
||
|
||
|
||
Printed all double excitations greater than 0.033015
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3068318167606492
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3594909927358572
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3472646968840536
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3490552149187494
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3494965535688266
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3497297019154502
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3498342411745341
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3498710894279782
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3498770597914245
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3498787982225195
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3498784912226824
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3498790472231263
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3498791010388658
|
||
Iter. 13: Coupled cluster CC3 energy : -109.3498791899873197
|
||
Iter. 14: Coupled cluster CC3 energy : -109.3498792047350037
|
||
Iter. 15: Coupled cluster CC3 energy : -109.3498792188511857
|
||
Iter. 16: Coupled cluster CC3 energy : -109.3498792190582378
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.349879219058
|
||
Final 2-norm of the CC vector function: 1.33221969D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
|
||
Total RSTAR energy: -109.3068318168
|
||
|
||
Total CC3 energy: -109.3498792191
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.537113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3060041483 8.3267964486
|
||
2 0.4354840650 11.8501242088
|
||
3 0.4508758535 12.2689560809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.043875070782505
|
||
@@ 1 2 -108.914395154103843
|
||
@@ 1 3 -108.899003365545710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0097 %
|
||
|
||
Double Excitation Contribution : 98.9903 %
|
||
|
||
||T1||/||T2|| : 0.1010
|
||
|
||
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 | 55 | | 0.026761 |
|
||
| 2 2 | 1 1 | 82 | | -0.058956 |
|
||
| 2 2 | 2 1 | 83 | | -0.021939 |
|
||
| 3 3 | 1 1 | 97 | | -0.058956 |
|
||
| 3 3 | 2 1 | 98 | | -0.021939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373481 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373481 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9286
|
||
|
||
Printed all single excitations greater than 0.020097
|
||
|
||
Printed all double excitations greater than 0.198988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2853 %
|
||
|
||
Double Excitation Contribution : 99.7147 %
|
||
|
||
||T1||/||T2|| : 0.0535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | -0.015606 |
|
||
| 2 2 | 1 1 | 82 | | -0.030061 |
|
||
| 2 2 | 2 1 | 83 | | -0.012193 |
|
||
| 3 3 | 1 1 | 97 | | 0.030061 |
|
||
| 3 3 | 2 1 | 98 | | 0.012193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.209888 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.209888 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.607267 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.607267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9099
|
||
|
||
Printed all single excitations greater than 0.010682
|
||
|
||
Printed all double excitations greater than 0.199715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3537 %
|
||
|
||
Double Excitation Contribution : 91.6463 %
|
||
|
||
||T1||/||T2|| : 0.3019
|
||
|
||
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 | 82 | | -0.188457 |
|
||
| 2 2 | 2 1 | 83 | | -0.058312 |
|
||
| 3 3 | 1 1 | 97 | | 0.188457 |
|
||
| 3 3 | 2 1 | 98 | | 0.058312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.507486 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.507486 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.215740 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.215740 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.293294 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.293294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.057805
|
||
|
||
Printed all double excitations greater than 0.191464
|
||
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= 0.450876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308846 8.404124
|
||
2 0.439114 11.948887
|
||
3 0.453553 12.341817
|
||
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= 0.453553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308763 8.401873
|
||
2 0.439007 11.946001
|
||
3 0.453477 12.339733
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.896402362204910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0253 %
|
||
|
||
Double Excitation Contribution : 98.9747 %
|
||
|
||
||T1||/||T2|| : 0.1018
|
||
|
||
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 | 55 | | 0.026420 |
|
||
| 2 2 | 1 1 | 82 | | -0.059483 |
|
||
| 2 2 | 2 1 | 83 | | -0.022116 |
|
||
| 3 3 | 1 1 | 97 | | -0.059483 |
|
||
| 3 3 | 2 1 | 98 | | -0.022116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373612 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373612 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9285
|
||
|
||
Printed all single excitations greater than 0.020251
|
||
|
||
Printed all double excitations greater than 0.198972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2740 %
|
||
|
||
Double Excitation Contribution : 99.7260 %
|
||
|
||
||T1||/||T2|| : 0.0524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | -0.014893 |
|
||
| 2 2 | 1 1 | 82 | | -0.029642 |
|
||
| 2 2 | 2 1 | 83 | | -0.011762 |
|
||
| 3 3 | 1 1 | 97 | | 0.029642 |
|
||
| 3 3 | 2 1 | 98 | | 0.011762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.613130 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.613130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8684
|
||
|
||
Printed all single excitations greater than 0.010468
|
||
|
||
Printed all double excitations greater than 0.199726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8836 %
|
||
|
||
Double Excitation Contribution : 91.1164 %
|
||
|
||
||T1||/||T2|| : 0.3122
|
||
|
||
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 | 82 | | -0.194747 |
|
||
| 3 3 | 1 1 | 97 | | 0.194747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.512518 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.512518 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.211544 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.211544 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282053 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9219
|
||
|
||
Printed all single excitations greater than 0.059611
|
||
|
||
Printed all double excitations greater than 0.190910
|
||
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= 0.439007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309224 8.414414
|
||
2 0.439591 11.961877
|
||
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= 0.439591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309206 8.413928
|
||
2 0.439568 11.961264
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.910310843727515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0268 %
|
||
|
||
Double Excitation Contribution : 98.9732 %
|
||
|
||
||T1||/||T2|| : 0.1019
|
||
|
||
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 | 55 | | 0.026395 |
|
||
| 2 2 | 1 1 | 82 | | -0.059531 |
|
||
| 2 2 | 2 1 | 83 | | -0.022148 |
|
||
| 3 3 | 1 1 | 97 | | -0.059531 |
|
||
| 3 3 | 2 1 | 98 | | -0.022148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373628 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373628 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9285
|
||
|
||
Printed all single excitations greater than 0.020266
|
||
|
||
Printed all double excitations greater than 0.198971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2711 %
|
||
|
||
Double Excitation Contribution : 99.7289 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | -0.014801 |
|
||
| 2 2 | 1 1 | 82 | | -0.029490 |
|
||
| 2 2 | 2 1 | 83 | | -0.011684 |
|
||
| 3 3 | 1 1 | 97 | | 0.029490 |
|
||
| 3 3 | 2 1 | 98 | | 0.011684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.614010 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.614010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8696
|
||
|
||
Printed all single excitations greater than 0.010414
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313167 8.521698
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313058 8.518735
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313061 8.518818
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.036818392935828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0490 %
|
||
|
||
Double Excitation Contribution : 98.9510 %
|
||
|
||
||T1||/||T2|| : 0.1030
|
||
|
||
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 | 55 | | 0.025970 |
|
||
| 2 2 | 1 1 | 82 | | -0.060264 |
|
||
| 2 2 | 2 1 | 83 | | -0.022392 |
|
||
| 3 3 | 1 1 | 97 | | -0.060264 |
|
||
| 3 3 | 2 1 | 98 | | -0.022392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373857 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373857 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9284
|
||
|
||
Printed all single excitations greater than 0.020485
|
||
|
||
Printed all double excitations greater than 0.198948
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3073873182 8.3644344158
|
||
2 0.4756033500 12.9418254887
|
||
3 0.4775542152 12.9949112313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.042491900896991
|
||
@@ 1 2 -108.874275869048859
|
||
@@ 1 3 -108.872325003841809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5775 %
|
||
|
||
||T1||/||T2|| : 0.0595
|
||
|
||
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 | 82 | | -0.037189 |
|
||
| 3 3 | 1 1 | 97 | | 0.037189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.011879
|
||
|
||
|
||
Printed all double excitations greater than 0.199647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2606 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8718 % / 80.8676 %
|
||
|
||
||T1||/||T2|| : 0.3562
|
||
|
||
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 | 82 | | 0.218091 |
|
||
| 2 2 | 2 1 | 83 | | 0.069070 |
|
||
| 3 3 | 1 1 | 97 | | -0.218091 |
|
||
| 3 3 | 2 1 | 98 | | -0.069070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.854131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9133
|
||
|
||
|
||
Printed all single excitations greater than 0.067114
|
||
|
||
|
||
Printed all double excitations greater than 0.188403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2192 %
|
||
|
||
Double Excitation Contribution (+/-): 81.8118 % / 11.9690 %
|
||
|
||
||T1||/||T2|| : 0.2575
|
||
|
||
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 | 55 | | 0.064875 |
|
||
| 2 2 | 1 1 | 82 | | -0.133592 |
|
||
| 3 3 | 1 1 | 97 | | -0.133592 |
|
||
| 5 5 | 1 2 | 140 | | -0.086976 |
|
||
| 5 5 | 2 2 | 141 | | -0.066695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.848750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8788
|
||
|
||
|
||
Printed all single excitations greater than 0.049877
|
||
|
||
|
||
Printed all double excitations greater than 0.193681
|
||
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= 0.477554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310411 8.446726
|
||
2 0.479221 13.040270
|
||
3 0.481508 13.102499
|
||
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= 0.481508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310286 8.443302
|
||
2 0.479072 13.036211
|
||
3 0.481344 13.098025
|
||
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= 0.481344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310291 8.443444
|
||
2 0.479077 13.036348
|
||
3 0.481349 13.098186
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.868529738643716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5753 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
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 | 82 | | -0.037314 |
|
||
| 3 3 | 1 1 | 97 | | 0.037314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.011916
|
||
|
||
|
||
Printed all double excitations greater than 0.199645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2784 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7546 % / 79.9671 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.228840 |
|
||
| 3 3 | 1 1 | 97 | | -0.228840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.849328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9089
|
||
|
||
|
||
Printed all single excitations greater than 0.070081
|
||
|
||
|
||
Printed all double excitations greater than 0.187320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0541 %
|
||
|
||
Double Excitation Contribution (+/-): 81.1087 % / 11.8372 %
|
||
|
||
||T1||/||T2|| : 0.2755
|
||
|
||
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 | 55 | | 0.067000 |
|
||
| 2 2 | 1 1 | 82 | | -0.146420 |
|
||
| 3 3 | 1 1 | 97 | | -0.146420 |
|
||
| 5 5 | 1 2 | 140 | | -0.088249 |
|
||
| 5 5 | 2 2 | 141 | | -0.067242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.845228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8798
|
||
|
||
|
||
Printed all single excitations greater than 0.053119
|
||
|
||
|
||
Printed all double excitations greater than 0.192817
|
||
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= 0.479077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310363 8.445408
|
||
2 0.479146 13.038231
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.870733022359303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5753 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
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 | 82 | | -0.037317 |
|
||
| 3 3 | 1 1 | 97 | | 0.037317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.011917
|
||
|
||
|
||
Printed all double excitations greater than 0.199645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2783 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7546 % / 79.9671 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.228840 |
|
||
| 3 3 | 1 1 | 97 | | -0.228840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.849328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9089
|
||
|
||
|
||
Printed all single excitations greater than 0.070081
|
||
|
||
|
||
Printed all double excitations greater than 0.187320
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315418 8.582972
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315275 8.579060
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315279 8.579171
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.034600458420684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 99.5713 %
|
||
|
||
||T1||/||T2|| : 0.0600
|
||
|
||
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 | 82 | | -0.037546 |
|
||
| 3 3 | 1 1 | 97 | | 0.037546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.011984
|
||
|
||
|
||
Printed all double excitations greater than 0.199641
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.553072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3536669097 9.6237661612
|
||
2 0.4655875149 12.6692807501
|
||
3 0.5000989866 13.6083856669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.996212309394224
|
||
@@ 2 2 -108.884291704202710
|
||
@@ 2 3 -108.849780232477755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5188 %
|
||
|
||
Double Excitation Contribution : 78.4812 %
|
||
|
||
||T1||/||T2|| : 0.5236
|
||
|
||
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 | 97 | | 0.447378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.645172 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212279 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.504616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.092777
|
||
|
||
Printed all double excitations greater than 0.177179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0438 %
|
||
|
||
Double Excitation Contribution : 86.9562 %
|
||
|
||
||T1||/||T2|| : 0.3873
|
||
|
||
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 | 46 | | 0.075678 |
|
||
| 6 5 | 1 2 | 97 | | 0.340937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.303088 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.761629 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.355547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.072232
|
||
|
||
Printed all double excitations greater than 0.186501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.5082 %
|
||
|
||
Double Excitation Contribution : 40.4918 %
|
||
|
||
||T1||/||T2|| : 1.2123
|
||
|
||
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 | 46 | | -0.165974 |
|
||
| 6 5 | 1 2 | 97 | | 0.736452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.157947 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.243095 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.286265 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.333207 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.196153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
Printed all single excitations greater than 0.154283
|
||
|
||
Printed all double excitations greater than 0.127266
|
||
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= 0.500099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355747 9.680376
|
||
2 0.467740 12.727855
|
||
3 0.501500 13.646499
|
||
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= 0.501500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355686 9.678709
|
||
2 0.467690 12.726480
|
||
3 0.501482 13.646017
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.848397300550346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0550 %
|
||
|
||
Double Excitation Contribution : 77.9450 %
|
||
|
||
||T1||/||T2|| : 0.5319
|
||
|
||
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 | 97 | | 0.453018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.643316 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211643 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.502042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.093925
|
||
|
||
Printed all double excitations greater than 0.176573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8033 %
|
||
|
||
Double Excitation Contribution : 86.1967 %
|
||
|
||
||T1||/||T2|| : 0.4002
|
||
|
||
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 | 46 | | 0.077989 |
|
||
| 6 5 | 1 2 | 97 | | 0.351108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.293826 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.757253 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.361061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.074306
|
||
|
||
Printed all double excitations greater than 0.185684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.0215 %
|
||
|
||
Double Excitation Contribution : 40.9785 %
|
||
|
||
||T1||/||T2|| : 1.2001
|
||
|
||
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 | 46 | | -0.171176 |
|
||
| 6 5 | 1 2 | 97 | | 0.732154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.156459 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.254987 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.279364 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.339644 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.194707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.153651
|
||
|
||
Printed all double excitations greater than 0.128029
|
||
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= 0.467690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356968 9.713592
|
||
2 0.469008 12.762366
|
||
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= 0.469008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356919 9.712252
|
||
2 0.468958 12.760997
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.880921198268197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3925 %
|
||
|
||
Double Excitation Contribution : 77.6075 %
|
||
|
||
||T1||/||T2|| : 0.5372
|
||
|
||
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 | 97 | | 0.456539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.642146 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211339 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.500361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.094641
|
||
|
||
Printed all double excitations greater than 0.176190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3117 %
|
||
|
||
Double Excitation Contribution : 85.6883 %
|
||
|
||
||T1||/||T2|| : 0.4087
|
||
|
||
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 | 46 | | 0.079194 |
|
||
| 6 5 | 1 2 | 97 | | 0.357833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.287982 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.754216 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.364539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.075662
|
||
|
||
Printed all double excitations greater than 0.185136
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360865 9.819634
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360735 9.816091
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360739 9.816211
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.989140093468421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.4450 %
|
||
|
||
Double Excitation Contribution : 76.5550 %
|
||
|
||
||T1||/||T2|| : 0.5534
|
||
|
||
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 | 97 | | 0.467351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.638538 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210241 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.495116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.096840
|
||
|
||
Printed all double excitations greater than 0.174991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.517030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3423952172 9.3170478063
|
||
2 0.3540669434 9.6346516329
|
||
3 0.4121841634 11.2161016346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.007484001880329
|
||
@@ 2 2 -108.995812275658878
|
||
@@ 2 3 -108.937695055692814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3600 %
|
||
|
||
Double Excitation Contribution (+/-): 5.6362 % / 65.0038 %
|
||
|
||
||T1||/||T2|| : 0.6447
|
||
|
||
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 | 97 | | -0.518961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.441138 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.224824 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.622408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.108370
|
||
|
||
|
||
Printed all double excitations greater than 0.168095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3347 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3130 % / 27.3523 %
|
||
|
||
||T1||/||T2|| : 1.2333
|
||
|
||
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 | 97 | | 0.758583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.350632 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.338045 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.348531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.155351
|
||
|
||
|
||
Printed all double excitations greater than 0.125961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7611 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6969 % / 15.5420 %
|
||
|
||
||T1||/||T2|| : 1.4836
|
||
|
||
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 | 97 | | 0.809407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111920 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.383553 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.210942 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.264573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.165845
|
||
|
||
|
||
Printed all double excitations greater than 0.111783
|
||
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= 0.412184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346492 9.428538
|
||
2 0.357503 9.728142
|
||
3 0.415380 11.303061
|
||
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= 0.415380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346380 9.425473
|
||
2 0.357403 9.725426
|
||
3 0.415286 11.300510
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.934593117172682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3730 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5765 % / 60.0505 %
|
||
|
||
||T1||/||T2|| : 0.7398
|
||
|
||
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 | 97 | | -0.573144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.408355 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.201661 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.603861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.118950
|
||
|
||
|
||
Printed all double excitations greater than 0.160782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2877 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4074 % / 29.3048 %
|
||
|
||
||T1||/||T2|| : 1.1821
|
||
|
||
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 | 97 | | 0.744318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.382546 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.339193 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.328833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.152693
|
||
|
||
|
||
Printed all double excitations greater than 0.129170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8429 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9968 % / 17.1603 %
|
||
|
||
||T1||/||T2|| : 1.3884
|
||
|
||
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 | 97 | | 0.791931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.399170 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.233347 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.279185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.162287
|
||
|
||
|
||
Printed all double excitations greater than 0.116888
|
||
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= 0.357403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348433 9.481335
|
||
2 0.359169 9.773486
|
||
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= 0.359169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348378 9.479850
|
||
2 0.359123 9.772223
|
||
|
||
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 -108.990756638655427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0471 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0116 % / 56.9413 %
|
||
|
||
||T1||/||T2|| : 0.8004
|
||
|
||
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 | 97 | | -0.603915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.388040 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.188176 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.590917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.124975
|
||
|
||
|
||
Printed all double excitations greater than 0.156145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.5671 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5317 % / 30.9012 %
|
||
|
||
||T1||/||T2|| : 1.1412
|
||
|
||
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 | 97 | | 0.732355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.400933 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.340817 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.317897 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.134336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.150422
|
||
|
||
|
||
Printed all double excitations greater than 0.131807
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348739 9.489670
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348729 9.489400
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.001150192412879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7941 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8977 % / 56.3083 %
|
||
|
||
||T1||/||T2|| : 0.8130
|
||
|
||
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 | 97 | | -0.609995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.383771 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.185341 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.588227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
|
||
Printed all single excitations greater than 0.126165
|
||
|
||
|
||
Printed all double excitations greater than 0.155185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.553072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3536669097 9.6237661612
|
||
2 0.4655875149 12.6692807501
|
||
3 0.5000989866 13.6083856669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.996212309394224
|
||
@@ 3 2 -108.884291704202695
|
||
@@ 3 3 -108.849780232477755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5188 %
|
||
|
||
Double Excitation Contribution : 78.4812 %
|
||
|
||
||T1||/||T2|| : 0.5236
|
||
|
||
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 | 97 | | 0.447378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212279 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.645172 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.504616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.092777
|
||
|
||
Printed all double excitations greater than 0.177179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0438 %
|
||
|
||
Double Excitation Contribution : 86.9562 %
|
||
|
||
||T1||/||T2|| : 0.3873
|
||
|
||
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 | 54 | | 0.075678 |
|
||
| 7 5 | 1 2 | 97 | | 0.340937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.303088 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.355547 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.761629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.072232
|
||
|
||
Printed all double excitations greater than 0.186501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.5082 %
|
||
|
||
Double Excitation Contribution : 40.4918 %
|
||
|
||
||T1||/||T2|| : 1.2123
|
||
|
||
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 | 54 | | -0.165974 |
|
||
| 7 5 | 1 2 | 97 | | 0.736452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.286265 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.243095 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.157947 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.196153 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.333207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
Printed all single excitations greater than 0.154283
|
||
|
||
Printed all double excitations greater than 0.127266
|
||
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= 0.500099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355747 9.680376
|
||
2 0.467740 12.727855
|
||
3 0.501500 13.646499
|
||
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= 0.501500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355686 9.678709
|
||
2 0.467690 12.726480
|
||
3 0.501482 13.646017
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.848397300550346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0550 %
|
||
|
||
Double Excitation Contribution : 77.9450 %
|
||
|
||
||T1||/||T2|| : 0.5319
|
||
|
||
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 | 97 | | 0.453018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211643 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.643316 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.502042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.093925
|
||
|
||
Printed all double excitations greater than 0.176573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8033 %
|
||
|
||
Double Excitation Contribution : 86.1967 %
|
||
|
||
||T1||/||T2|| : 0.4002
|
||
|
||
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 | 54 | | 0.077989 |
|
||
| 7 5 | 1 2 | 97 | | 0.351108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.293826 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.361061 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.757253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.074306
|
||
|
||
Printed all double excitations greater than 0.185684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.0215 %
|
||
|
||
Double Excitation Contribution : 40.9785 %
|
||
|
||
||T1||/||T2|| : 1.2001
|
||
|
||
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 | 54 | | -0.171176 |
|
||
| 7 5 | 1 2 | 97 | | 0.732154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.279364 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.254987 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.156459 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.194707 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.339644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.153651
|
||
|
||
Printed all double excitations greater than 0.128029
|
||
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= 0.467690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356968 9.713592
|
||
2 0.469008 12.762366
|
||
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= 0.469008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356919 9.712252
|
||
2 0.468958 12.760997
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.880921198268183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3925 %
|
||
|
||
Double Excitation Contribution : 77.6075 %
|
||
|
||
||T1||/||T2|| : 0.5372
|
||
|
||
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 | 97 | | 0.456539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211339 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.642146 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.500361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.094641
|
||
|
||
Printed all double excitations greater than 0.176190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3117 %
|
||
|
||
Double Excitation Contribution : 85.6883 %
|
||
|
||
||T1||/||T2|| : 0.4087
|
||
|
||
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 | 54 | | 0.079194 |
|
||
| 7 5 | 1 2 | 97 | | 0.357833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.287982 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.364539 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.754216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.075662
|
||
|
||
Printed all double excitations greater than 0.185136
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360865 9.819634
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360735 9.816091
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.360739 9.816211
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.989140093468436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.4450 %
|
||
|
||
Double Excitation Contribution : 76.5550 %
|
||
|
||
||T1||/||T2|| : 0.5534
|
||
|
||
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 | 97 | | 0.467351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210241 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.638538 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.495116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.096840
|
||
|
||
Printed all double excitations greater than 0.174991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.517030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3423952172 9.3170478063
|
||
2 0.3540669434 9.6346516329
|
||
3 0.4121841634 11.2161016346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.007484001880343
|
||
@@ 3 2 -108.995812275658878
|
||
@@ 3 3 -108.937695055692814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3600 %
|
||
|
||
Double Excitation Contribution (+/-): 5.6362 % / 65.0038 %
|
||
|
||
||T1||/||T2|| : 0.6447
|
||
|
||
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 | 97 | | -0.518961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.441138 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.224824 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.622408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.108370
|
||
|
||
|
||
Printed all double excitations greater than 0.168095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3347 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3130 % / 27.3523 %
|
||
|
||
||T1||/||T2|| : 1.2333
|
||
|
||
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 | 97 | | 0.758583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.348531 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.350632 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.338045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.155351
|
||
|
||
|
||
Printed all double excitations greater than 0.125961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7611 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6969 % / 15.5420 %
|
||
|
||
||T1||/||T2|| : 1.4836
|
||
|
||
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 | 97 | | 0.809407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.210942 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.111920 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.383553 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.264573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.165845
|
||
|
||
|
||
Printed all double excitations greater than 0.111783
|
||
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= 0.412184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346492 9.428538
|
||
2 0.357503 9.728142
|
||
3 0.415380 11.303061
|
||
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= 0.415380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346380 9.425473
|
||
2 0.357403 9.725426
|
||
3 0.415286 11.300510
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.934593117172682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3730 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5765 % / 60.0505 %
|
||
|
||
||T1||/||T2|| : 0.7398
|
||
|
||
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 | 97 | | -0.573144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.408355 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.201661 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.603861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.118950
|
||
|
||
|
||
Printed all double excitations greater than 0.160782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2877 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4074 % / 29.3048 %
|
||
|
||
||T1||/||T2|| : 1.1821
|
||
|
||
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 | 97 | | 0.744318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.328833 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.382546 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.339193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.152693
|
||
|
||
|
||
Printed all double excitations greater than 0.129170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8429 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9968 % / 17.1603 %
|
||
|
||
||T1||/||T2|| : 1.3884
|
||
|
||
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 | 97 | | 0.791931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.233347 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.399170 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.279185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.162287
|
||
|
||
|
||
Printed all double excitations greater than 0.116888
|
||
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= 0.357403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348433 9.481335
|
||
2 0.359169 9.773486
|
||
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= 0.359169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348378 9.479850
|
||
2 0.359123 9.772223
|
||
|
||
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 -108.990756638655441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0471 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0116 % / 56.9413 %
|
||
|
||
||T1||/||T2|| : 0.8004
|
||
|
||
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 | 97 | | -0.603915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.388040 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.188176 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.590917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.124975
|
||
|
||
|
||
Printed all double excitations greater than 0.156145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.5671 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5317 % / 30.9012 %
|
||
|
||
||T1||/||T2|| : 1.1412
|
||
|
||
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 | 97 | | 0.732355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.317897 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.400933 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.340817 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.134336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.150422
|
||
|
||
|
||
Printed all double excitations greater than 0.131807
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348739 9.489670
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348729 9.489400
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.001150192412879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7941 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8977 % / 56.3083 %
|
||
|
||
||T1||/||T2|| : 0.8130
|
||
|
||
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 | 97 | | -0.609995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.383771 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.185341 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.588227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
|
||
Printed all single excitations greater than 0.126165
|
||
|
||
|
||
Printed all double excitations greater than 0.155185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3747386390 10.1971570853
|
||
2 0.4354837707 11.8501162011
|
||
3 0.4508752960 12.2689409097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.975140580014241
|
||
@@ 4 2 -108.914395448381327
|
||
@@ 4 3 -108.899003923079363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0283 %
|
||
|
||
Double Excitation Contribution : 99.9717 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011291 |
|
||
| 2 3 | 11 1 | 50 | | 0.003613 |
|
||
| 3 2 | 5 1 | 29 | | -0.011291 |
|
||
| 3 2 | 11 1 | 35 | | -0.003613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486383 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486382 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486382 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.003364
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1499 %
|
||
|
||
Double Excitation Contribution : 99.8501 %
|
||
|
||
||T1||/||T2|| : 0.0387
|
||
|
||
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 | 40 | | -0.021790 |
|
||
| 2 3 | 2 1 | 41 | | -0.008839 |
|
||
| 3 2 | 1 1 | 25 | | -0.021790 |
|
||
| 3 2 | 2 1 | 26 | | -0.008839 |
|
||
| 4 1 | 1 3 | 17 | | -0.011311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.304231 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.302684 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577521 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.302684 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.007743
|
||
|
||
Printed all double excitations greater than 0.199850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6813 %
|
||
|
||
Double Excitation Contribution : 95.3187 %
|
||
|
||
||T1||/||T2|| : 0.2216
|
||
|
||
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 | 40 | | -0.141076 |
|
||
| 2 3 | 2 1 | 41 | | -0.043653 |
|
||
| 3 2 | 1 1 | 25 | | -0.141076 |
|
||
| 3 2 | 2 1 | 26 | | -0.043653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.322981 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.599461 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.599461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9309
|
||
|
||
Printed all single excitations greater than 0.043272
|
||
|
||
Printed all double excitations greater than 0.195263
|
||
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= 0.450875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377319 10.267360
|
||
2 0.439114 11.948897
|
||
3 0.453554 12.341826
|
||
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= 0.453554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377240 10.265232
|
||
2 0.439006 11.945972
|
||
3 0.453473 12.339630
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.896406136868933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0284 %
|
||
|
||
Double Excitation Contribution : 99.9716 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011310 |
|
||
| 2 3 | 11 1 | 50 | | 0.003616 |
|
||
| 3 2 | 5 1 | 29 | | -0.011310 |
|
||
| 3 2 | 11 1 | 35 | | -0.003616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486335 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486335 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486335 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.003370
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1441 %
|
||
|
||
Double Excitation Contribution : 99.8559 %
|
||
|
||
||T1||/||T2|| : 0.0380
|
||
|
||
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 | 40 | | -0.021500 |
|
||
| 2 3 | 2 1 | 41 | | -0.008530 |
|
||
| 3 2 | 1 1 | 25 | | -0.021500 |
|
||
| 3 2 | 2 1 | 26 | | -0.008530 |
|
||
| 4 1 | 1 3 | 17 | | -0.010794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.287291 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.311234 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577350 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.311234 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.007592
|
||
|
||
Printed all double excitations greater than 0.199856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9985 %
|
||
|
||
Double Excitation Contribution : 95.0015 %
|
||
|
||
||T1||/||T2|| : 0.2294
|
||
|
||
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 | 40 | | -0.146081 |
|
||
| 3 2 | 1 1 | 25 | | -0.146081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.317258 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.595875 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.595875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9238
|
||
|
||
Printed all single excitations greater than 0.044715
|
||
|
||
Printed all double excitations greater than 0.194937
|
||
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= 0.439006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377662 10.276708
|
||
2 0.439591 11.961876
|
||
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= 0.439591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377645 10.276247
|
||
2 0.439568 11.961246
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.910311488212926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0284 %
|
||
|
||
Double Excitation Contribution : 99.9716 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011307 |
|
||
| 2 3 | 11 1 | 50 | | 0.003614 |
|
||
| 3 2 | 5 1 | 29 | | -0.011307 |
|
||
| 3 2 | 11 1 | 35 | | -0.003614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486328 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486328 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486328 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.003369
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1424 %
|
||
|
||
Double Excitation Contribution : 99.8576 %
|
||
|
||
||T1||/||T2|| : 0.0378
|
||
|
||
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 | 40 | | -0.021367 |
|
||
| 2 3 | 2 1 | 41 | | -0.008473 |
|
||
| 3 2 | 1 1 | 25 | | -0.021367 |
|
||
| 3 2 | 2 1 | 26 | | -0.008473 |
|
||
| 4 1 | 1 3 | 17 | | -0.010725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.284853 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.312628 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577217 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.312628 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.007547
|
||
|
||
Printed all double excitations greater than 0.199858
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379396 10.323886
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379347 10.322561
|
||
|
||
Converged root to diff. 0.000049 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.970532081628775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0284 %
|
||
|
||
Double Excitation Contribution : 99.9716 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011323 |
|
||
| 2 3 | 11 1 | 50 | | 0.003617 |
|
||
| 3 2 | 5 1 | 29 | | -0.011323 |
|
||
| 3 2 | 11 1 | 35 | | -0.003617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486295 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486295 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486295 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.003373
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.550485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3080400560 8.3821963161
|
||
2 0.3598738203 9.7926647925
|
||
3 0.4504712672 12.2579467279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.041839163049502
|
||
@@ 4 2 -108.990005398715567
|
||
@@ 4 3 -108.899407951836409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.5770 %
|
||
|
||
||T1||/||T2|| : 0.0595
|
||
|
||
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 | 40 | | -0.037221 |
|
||
| 3 2 | 1 1 | 25 | | -0.037221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483834 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480763 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483834 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.011888
|
||
|
||
|
||
Printed all double excitations greater than 0.199646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2027 % / 98.6299 %
|
||
|
||
||T1||/||T2|| : 0.1087
|
||
|
||
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 | 40 | | -0.071299 |
|
||
| 3 2 | 1 1 | 25 | | 0.071299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.469181 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485363 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.469181 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.485363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.021609
|
||
|
||
|
||
Printed all double excitations greater than 0.198829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7906 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3044 % / 93.9050 %
|
||
|
||
||T1||/||T2|| : 0.1985
|
||
|
||
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 | 40 | | 0.124615 |
|
||
| 2 3 | 2 1 | 41 | | 0.045374 |
|
||
| 3 2 | 1 1 | 25 | | -0.124615 |
|
||
| 3 2 | 2 1 | 26 | | -0.045374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.787001 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.295419 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.295419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9105
|
||
|
||
|
||
Printed all single excitations greater than 0.038939
|
||
|
||
|
||
Printed all double excitations greater than 0.196173
|
||
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= 0.450471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311261 8.469841
|
||
2 0.363639 9.895115
|
||
3 0.455152 12.385303
|
||
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= 0.455152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311116 8.465892
|
||
2 0.363470 9.890509
|
||
3 0.454941 12.379585
|
||
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= 0.454941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311122 8.466071
|
||
2 0.363477 9.890715
|
||
3 0.454950 12.379826
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.894928960582249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 99.5750 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
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 | 40 | | -0.037334 |
|
||
| 3 2 | 1 1 | 25 | | -0.037334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483894 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480589 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483894 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.011922
|
||
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1994 % / 98.6083 %
|
||
|
||
||T1||/||T2|| : 0.1098
|
||
|
||
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 | 40 | | -0.072052 |
|
||
| 3 2 | 1 1 | 25 | | 0.072052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.471034 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484204 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.471034 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.484204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.021838
|
||
|
||
|
||
Printed all double excitations greater than 0.198804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3512 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4302 % / 93.2186 %
|
||
|
||
||T1||/||T2|| : 0.2133
|
||
|
||
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 | 40 | | 0.134179 |
|
||
| 2 3 | 2 1 | 41 | | 0.047427 |
|
||
| 3 2 | 1 1 | 25 | | -0.134179 |
|
||
| 3 2 | 2 1 | 26 | | -0.047427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.774446 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.298221 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.298221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9045
|
||
|
||
|
||
Printed all single excitations greater than 0.041719
|
||
|
||
|
||
Printed all double excitations greater than 0.195600
|
||
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= 0.363477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313887 8.541305
|
||
2 0.366671 9.977635
|
||
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= 0.366671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313793 8.538747
|
||
2 0.366563 9.974698
|
||
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= 0.366563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313796 8.538834
|
||
2 0.366567 9.974796
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.983312198819561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 99.5730 %
|
||
|
||
||T1||/||T2|| : 0.0599
|
||
|
||
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 | 40 | | -0.037450 |
|
||
| 3 2 | 1 1 | 25 | | -0.037450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483962 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480424 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483962 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.011956
|
||
|
||
|
||
Printed all double excitations greater than 0.199642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 98.5878 %
|
||
|
||
||T1||/||T2|| : 0.1109
|
||
|
||
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 | 40 | | -0.072744 |
|
||
| 3 2 | 1 1 | 25 | | 0.072744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.472579 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483169 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472579 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.483169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.022049
|
||
|
||
|
||
Printed all double excitations greater than 0.198781
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315321 8.580310
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315277 8.579129
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.034602012371337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 99.5718 %
|
||
|
||
||T1||/||T2|| : 0.0600
|
||
|
||
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 | 40 | | -0.037514 |
|
||
| 3 2 | 1 1 | 25 | | -0.037514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.484002 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480338 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.484002 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.011975
|
||
|
||
|
||
Printed all double excitations greater than 0.199641
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.559700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2034484411 5.5361136982
|
||
2 0.3086194200 8.3979616128
|
||
3 0.5267182154 14.3327317310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.146430777939486
|
||
@@ 5 2 -109.041259799038087
|
||
@@ 5 3 -108.823161003609101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8074 %
|
||
|
||
Double Excitation Contribution : 4.1926 %
|
||
|
||
||T1||/||T2|| : 4.7803
|
||
|
||
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 | 85 | | -0.686464 |
|
||
| 7 3 | 1 1 | 101 | | 0.686464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054423 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.062617 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054423 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.062617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195763
|
||
|
||
Printed all double excitations greater than 0.040952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3105 %
|
||
|
||
Double Excitation Contribution : 3.6895 %
|
||
|
||
||T1||/||T2|| : 5.1092
|
||
|
||
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 | 57 | | -0.239421 |
|
||
| 5 1 | 2 3 | 58 | | -0.306149 |
|
||
| 6 2 | 1 1 | 85 | | 0.624541 |
|
||
| 7 3 | 1 1 | 101 | | 0.624541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058541 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.196276
|
||
|
||
Printed all double excitations greater than 0.038416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5472 %
|
||
|
||
Double Excitation Contribution : 7.4528 %
|
||
|
||
||T1||/||T2|| : 3.5239
|
||
|
||
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 | 57 | | 0.901052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063653 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076651 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084511 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084511 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.059520 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.059520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9183
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
Printed all double excitations greater than 0.054600
|
||
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= 0.526718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204392 5.561799
|
||
2 0.311320 8.471460
|
||
3 0.527404 14.351400
|
||
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= 0.527404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204374 5.561302
|
||
2 0.311271 8.470122
|
||
3 0.527392 14.351061
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.822487427206184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8022 %
|
||
|
||
Double Excitation Contribution : 4.1978 %
|
||
|
||
||T1||/||T2|| : 4.7773
|
||
|
||
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 | 85 | | -0.686405 |
|
||
| 7 3 | 1 1 | 101 | | 0.686405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054257 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.062505 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054257 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.062505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2928 %
|
||
|
||
Double Excitation Contribution : 3.7072 %
|
||
|
||
||T1||/||T2|| : 5.0965
|
||
|
||
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 | 57 | | -0.243468 |
|
||
| 5 1 | 2 3 | 58 | | -0.309012 |
|
||
| 6 2 | 1 1 | 85 | | 0.622870 |
|
||
| 7 3 | 1 1 | 101 | | 0.622870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058462 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
Printed all double excitations greater than 0.038508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5729 %
|
||
|
||
Double Excitation Contribution : 7.4271 %
|
||
|
||
||T1||/||T2|| : 3.5305
|
||
|
||
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 | 57 | | 0.900588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063562 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076520 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084338 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084338 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.059402 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.059402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9177
|
||
|
||
Printed all single excitations greater than 0.192430
|
||
|
||
Printed all double excitations greater than 0.054505
|
||
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= 0.311271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209658 5.705084
|
||
2 0.325405 8.854708
|
||
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= 0.325405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209353 5.696778
|
||
2 0.324633 8.833721
|
||
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= 0.324633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209369 5.697213
|
||
2 0.324671 8.834759
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.025207786976708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7777 %
|
||
|
||
Double Excitation Contribution : 4.2223 %
|
||
|
||
||T1||/||T2|| : 4.7627
|
||
|
||
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 | 85 | | -0.686102 |
|
||
| 7 3 | 1 1 | 101 | | 0.686102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.053342 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.061890 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053342 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.061890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195732
|
||
|
||
Printed all double excitations greater than 0.041097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2002 %
|
||
|
||
Double Excitation Contribution : 3.7998 %
|
||
|
||
||T1||/||T2|| : 5.0316
|
||
|
||
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 | 57 | | -0.265012 |
|
||
| 5 1 | 2 3 | 58 | | -0.323438 |
|
||
| 6 2 | 1 1 | 85 | | 0.613809 |
|
||
| 7 3 | 1 1 | 101 | | 0.613809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.057928 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.057928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038986
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211717 5.761122
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.211717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211674 5.759954
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.138204794315726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7681 %
|
||
|
||
Double Excitation Contribution : 4.2319 %
|
||
|
||
||T1||/||T2|| : 4.7571
|
||
|
||
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 | 85 | | -0.685968 |
|
||
| 7 3 | 1 1 | 101 | | 0.685968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.052892 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.061570 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.052892 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.061570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195722
|
||
|
||
Printed all double excitations greater than 0.041143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.438381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1012752692 2.7558402625
|
||
2 0.1485889025 4.0433097164
|
||
3 0.4311318695 11.7316949474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.248603949810871
|
||
@@ 5 2 -109.201290316516165
|
||
@@ 5 3 -108.918747349510852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.5048 %
|
||
|
||
||T1||/||T2|| : 12.1529
|
||
|
||
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 | 85 | | 0.691420 |
|
||
| 7 3 | 1 1 | 101 | | 0.691420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003409 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005684 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006013 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005007 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005684 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006013 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005007 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003409 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004790 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008323 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004404 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004753 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004069 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003498 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003867 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010612 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003919 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003285 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004753 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004069 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003498 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003867 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003919 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003285 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003676 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003461 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003519 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004089 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008323 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008074 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004609 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004404 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010612 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004790 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007100 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005359 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004178 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011030 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004627 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006257 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011030 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006257 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005576 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003378 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004776 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003532 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003365 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003761 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006258 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004196 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004223 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005576 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003766 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003378 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013130 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004032 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003755 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006385 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003667 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004075 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004084 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007885 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004827 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011202 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007200 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006922 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003416 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003933 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003822 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011202 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007200 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003599 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003838 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004178 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011030 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006257 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011030 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004627 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004087 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006257 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004776 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003532 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003365 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003761 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006258 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005576 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003378 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004196 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004223 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005576 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003766 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003378 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011202 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007200 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003667 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003755 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006385 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004075 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006922 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003416 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003822 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007200 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013130 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004032 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004084 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007885 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004827 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011202 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003599 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003838 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004089 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008074 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004609 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007100 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005359 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003676 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003461 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.5973 %
|
||
|
||
||T1||/||T2|| : 11.8331
|
||
|
||
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 | 85 | | 0.694843 |
|
||
| 7 3 | 1 1 | 101 | | -0.694843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005585 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005744 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004876 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005585 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005744 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004876 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004301 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008970 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011608 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007138 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004750 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004893 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009882 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006870 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003936 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004816 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003891 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004296 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004400 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009750 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003755 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003393 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004893 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003936 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003755 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003393 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004816 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004296 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004400 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008970 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004295 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011608 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004009 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007138 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004750 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009750 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004301 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009882 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006870 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003891 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004205 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011090 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004618 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004110 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006266 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003529 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004054 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003622 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003515 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003584 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005917 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004413 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003985 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005049 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003689 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013153 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003938 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006017 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003536 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003400 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004828 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004906 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.008069 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004898 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003409 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011035 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007107 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003506 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003398 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003812 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004205 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003529 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011090 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004618 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004110 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006266 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004054 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003622 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003515 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003584 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005917 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004413 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003985 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005049 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003689 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003506 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003536 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006017 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003400 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004828 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003409 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007107 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013153 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004906 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.008069 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004898 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011035 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003398 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003812 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005322 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005763 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003412 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007408 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005746 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004959 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006341 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004289 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005322 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005763 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003412 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007408 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004295 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004009 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005746 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004959 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006341 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2799 % / 1.5553 %
|
||
|
||
||T1||/||T2|| : 7.3138
|
||
|
||
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 | 57 | | 0.799136 |
|
||
| 5 1 | 2 3 | 58 | | 0.527884 |
|
||
| 5 1 | 3 3 | 59 | | 0.232911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036185 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036185 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033410 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027093
|
||
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= 0.431132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101329 2.757306
|
||
2 0.148713 4.046694
|
||
3 0.431171 11.732762
|
||
|
||
Converged root to diff. -0.000039 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.918708140473598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.5048 %
|
||
|
||
||T1||/||T2|| : 12.1529
|
||
|
||
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 | 85 | | 0.691420 |
|
||
| 7 3 | 1 1 | 101 | | 0.691420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003409 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005683 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006013 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005007 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005683 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006013 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005007 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003409 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004790 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008323 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004404 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004753 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004069 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003498 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003867 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010612 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003919 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003285 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004753 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004069 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003498 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003867 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003919 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003285 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003676 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003461 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003519 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004089 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008323 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008074 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004609 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004404 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010612 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004790 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007100 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005359 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004178 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011030 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004627 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006257 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011030 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006257 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005576 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003379 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004776 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003532 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003365 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003761 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006258 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004196 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004223 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005576 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003766 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003379 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013131 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004032 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003755 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006385 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003667 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004075 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004084 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007885 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004827 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011202 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007200 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006922 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003416 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003933 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003822 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011202 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007200 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003599 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003838 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004178 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011030 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006257 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011030 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004627 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004087 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006257 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004776 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003532 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003365 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003761 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006258 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005576 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003379 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004196 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004223 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005576 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003766 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003379 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011202 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007200 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003667 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003755 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006385 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004075 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006922 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003416 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003822 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007200 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013131 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004032 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004084 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007885 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004827 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011202 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003599 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003838 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004089 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008074 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004609 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007100 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005359 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003676 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003461 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.5973 %
|
||
|
||
||T1||/||T2|| : 11.8331
|
||
|
||
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 | 85 | | 0.694843 |
|
||
| 7 3 | 1 1 | 101 | | -0.694843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005585 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005744 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004876 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005585 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005744 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004876 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004301 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008970 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011608 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007138 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004750 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004893 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009882 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006870 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003936 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004816 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003891 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004296 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004400 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009750 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003755 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003393 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004893 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003936 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003755 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003393 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004816 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004296 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004400 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008970 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004295 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011608 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004009 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007138 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004750 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009750 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004301 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009882 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006870 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003891 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004205 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011090 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004618 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004110 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006266 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003529 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004054 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003622 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003515 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003584 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005917 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004413 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003985 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005049 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003689 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013153 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003938 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006017 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003536 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003400 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004828 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004906 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.008069 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004898 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003409 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011035 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007107 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003506 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003398 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003812 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004205 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003529 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011090 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004618 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004110 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006266 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004054 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003622 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003515 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003584 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005917 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004413 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003985 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005049 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003689 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003506 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003536 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006017 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003400 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004828 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003409 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007107 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013153 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004906 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.008069 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004898 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011035 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003398 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003812 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005322 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005763 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003412 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007408 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005746 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004959 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006341 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004289 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005322 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005763 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003412 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007408 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004295 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004009 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005746 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004959 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006341 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2799 % / 1.5553 %
|
||
|
||
||T1||/||T2|| : 7.3138
|
||
|
||
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 | 57 | | 0.799136 |
|
||
| 5 1 | 2 3 | 58 | | 0.527884 |
|
||
| 5 1 | 3 3 | 59 | | 0.232911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036185 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036185 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033410 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027093
|
||
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= 0.148713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103353 2.812383
|
||
2 0.152984 4.162894
|
||
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= 0.152984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103330 2.811743
|
||
2 0.152931 4.161467
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.196948108115450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1670 % / 0.4993 %
|
||
|
||
||T1||/||T2|| : 12.2094
|
||
|
||
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 | 85 | | 0.691165 |
|
||
| 7 3 | 1 1 | 101 | | 0.691165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003440 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005714 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006030 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005029 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005714 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006030 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005029 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003440 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004720 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008163 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004326 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004581 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004046 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003497 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003732 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010471 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003867 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004581 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004046 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003497 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003732 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003867 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003650 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003419 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003487 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004219 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008163 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008157 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004697 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004326 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003283 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010471 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004720 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006995 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005300 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004175 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010972 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004610 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004080 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006247 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010972 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006247 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005544 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003383 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004737 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003485 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003352 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003762 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006246 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004152 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004156 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005544 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003758 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003383 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012955 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003992 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003770 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006383 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003671 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004083 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003881 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007761 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004778 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011149 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007190 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006891 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003404 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003928 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003815 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011149 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007190 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003601 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003831 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004175 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010972 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006247 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010972 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004610 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004080 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006247 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004737 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003485 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003352 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003762 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006246 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005544 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003383 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004152 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004156 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005544 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003758 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003383 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011149 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007190 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003671 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003770 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006383 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004083 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006891 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003404 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003928 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003815 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007190 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012955 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003992 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003881 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007761 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004778 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011149 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003601 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003831 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004219 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008157 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004697 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003283 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006995 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005300 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003650 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003419 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.8346
|
||
|
||
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 | 85 | | 0.694588 |
|
||
| 7 3 | 1 1 | 101 | | -0.694588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005634 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005782 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004917 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005634 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005782 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004917 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004220 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009530 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012047 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007509 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004905 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004699 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009841 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006847 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003905 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004811 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003878 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004261 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004369 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009605 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003704 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004699 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003905 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003704 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004811 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004261 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004369 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005109 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009530 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004201 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012047 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003887 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007509 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004905 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009605 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004220 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009841 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006847 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003878 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004207 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011032 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004610 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004109 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006259 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003542 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004035 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003576 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003507 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003589 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005912 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004387 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003943 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005011 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003690 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013040 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003914 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006041 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003560 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003431 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004833 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004610 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007968 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004869 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003403 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010975 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007096 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003502 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003401 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003806 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004207 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003542 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011032 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004610 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004109 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006259 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004035 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003576 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003507 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003589 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005912 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004387 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003943 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005011 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003690 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003502 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003560 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006041 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003431 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004833 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003403 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007096 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013040 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003914 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004610 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.007968 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004869 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010975 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003401 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003806 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005300 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005740 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003407 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007321 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005738 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004934 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006314 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004282 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005300 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005740 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003407 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005109 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007321 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004201 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003887 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005738 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004934 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006314 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103631 2.819949
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103630 2.819906
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.246249582917599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1669 % / 0.4985 %
|
||
|
||
||T1||/||T2|| : 12.2185
|
||
|
||
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 | 85 | | 0.691134 |
|
||
| 7 3 | 1 1 | 101 | | 0.691134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003444 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005716 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006032 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005031 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005716 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006032 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005031 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003444 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004709 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008140 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004314 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004559 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004043 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003496 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003713 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010450 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003860 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004559 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004043 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003496 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003713 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003860 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003645 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003412 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003481 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004233 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008140 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008168 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004707 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004314 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003289 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010450 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004709 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006977 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005289 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004175 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010963 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004607 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004080 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006245 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010963 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006245 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005539 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003384 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004730 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003480 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003349 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003762 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006244 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004142 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004146 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005539 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003757 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003384 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012928 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003986 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003770 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006383 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003671 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004083 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003855 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007744 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004770 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011141 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007188 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006885 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003402 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003927 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003813 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011141 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007188 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003601 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003830 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004175 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010963 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006245 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010963 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004607 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004080 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006245 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004730 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003480 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003349 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003762 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006244 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005539 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003384 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004142 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004146 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005539 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003757 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003384 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011141 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007188 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003671 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003770 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006383 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004083 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006885 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003402 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003927 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003813 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007188 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012928 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003986 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003855 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007744 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004770 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011141 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003601 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003830 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004233 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008168 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004707 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003289 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006977 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005289 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003645 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003412 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2117426388 5.7618102988
|
||
2 0.4619288120 12.5697223808
|
||
3 0.5974779136 16.2582010636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.138136580228419
|
||
@@ 6 2 -108.887950407065915
|
||
@@ 6 3 -108.752401305470528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2770 %
|
||
|
||
Double Excitation Contribution : 6.7230 %
|
||
|
||
||T1||/||T2|| : 3.7248
|
||
|
||
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 | 33 | | 0.954874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070245 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085949 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142490 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193160
|
||
|
||
Printed all double excitations greater than 0.051857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2632 %
|
||
|
||
Double Excitation Contribution : 5.7368 %
|
||
|
||
||T1||/||T2|| : 4.0535
|
||
|
||
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 | 49 | | 0.847943 |
|
||
| 5 2 | 2 1 | 50 | | 0.411495 |
|
||
| 5 2 | 3 1 | 51 | | 0.202001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.106655 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.5099 %
|
||
|
||
Double Excitation Contribution : 66.4901 %
|
||
|
||
||T1||/||T2|| : 0.7099
|
||
|
||
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 | 49 | | 0.155315 |
|
||
| 6 1 | 1 2 | 17 | | -0.525473 |
|
||
| 6 1 | 1 3 | 33 | | 0.117899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.221911 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.595448 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.429848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.115775
|
||
|
||
Printed all double excitations greater than 0.163083
|
||
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= 0.597478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212499 5.782379
|
||
2 0.463068 12.600716
|
||
3 0.599663 16.317664
|
||
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= 0.599663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212466 5.781494
|
||
2 0.463020 12.599408
|
||
3 0.599565 16.314997
|
||
|
||
Converged root to diff. 0.000098 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.750314101403518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2906 %
|
||
|
||
Double Excitation Contribution : 6.7094 %
|
||
|
||
||T1||/||T2|| : 3.7289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.954903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070077 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085909 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142430 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193174
|
||
|
||
Printed all double excitations greater than 0.051805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3007 %
|
||
|
||
Double Excitation Contribution : 5.6993 %
|
||
|
||
||T1||/||T2|| : 4.0677
|
||
|
||
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 | 49 | | 0.847636 |
|
||
| 5 2 | 2 1 | 50 | | 0.412348 |
|
||
| 5 2 | 3 1 | 51 | | 0.202448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105649 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194217
|
||
|
||
Printed all double excitations greater than 0.047747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8451 %
|
||
|
||
Double Excitation Contribution : 66.1549 %
|
||
|
||
||T1||/||T2|| : 0.7153
|
||
|
||
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 | 49 | | 0.153950 |
|
||
| 6 1 | 1 2 | 17 | | -0.528747 |
|
||
| 6 1 | 1 3 | 33 | | 0.118638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.220310 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.593524 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.429356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.116353
|
||
|
||
Printed all double excitations greater than 0.162671
|
||
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= 0.463020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214413 5.834482
|
||
2 0.465937 12.678791
|
||
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= 0.465937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214377 5.833494
|
||
2 0.465882 12.677306
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.883996788122275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3327 %
|
||
|
||
Double Excitation Contribution : 6.6673 %
|
||
|
||
||T1||/||T2|| : 3.7415
|
||
|
||
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 | 33 | | 0.955020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.069622 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085718 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142158 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193218
|
||
|
||
Printed all double excitations greater than 0.051642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3960 %
|
||
|
||
Double Excitation Contribution : 5.6040 %
|
||
|
||
||T1||/||T2|| : 4.1042
|
||
|
||
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 | 49 | | 0.846817 |
|
||
| 5 2 | 2 1 | 50 | | 0.414629 |
|
||
| 5 2 | 3 1 | 51 | | 0.203527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.103079 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.055854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194315
|
||
|
||
Printed all double excitations greater than 0.047345
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217297 5.912964
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217267 5.912125
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.132612602999373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4087 %
|
||
|
||
Double Excitation Contribution : 6.5913 %
|
||
|
||
||T1||/||T2|| : 3.7645
|
||
|
||
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 | 33 | | 0.955266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.068909 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085248 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.141526 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193296
|
||
|
||
Printed all double excitations greater than 0.051347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.635768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1704590935 4.6384278862
|
||
2 0.4234859099 11.5236378018
|
||
3 0.5722270038 15.5710888551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.179420125526661
|
||
@@ 6 2 -108.926393309156964
|
||
@@ 6 3 -108.777652215280099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 1.2278 %
|
||
|
||
||T1||/||T2|| : 8.1331
|
||
|
||
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 | 33 | | 0.978808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026877 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051805 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1709 % / 1.0867 %
|
||
|
||
||T1||/||T2|| : 8.8612
|
||
|
||
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 | 49 | | 0.820579 |
|
||
| 5 2 | 2 1 | 50 | | 0.488651 |
|
||
| 5 2 | 3 1 | 51 | | 0.243530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040752 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.030129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198738
|
||
|
||
|
||
Printed all double excitations greater than 0.022428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7497 % / 70.1921 %
|
||
|
||
||T1||/||T2|| : 0.4374
|
||
|
||
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 | 100 | | 0.153657 |
|
||
| 6 1 | 1 2 | 17 | | -0.339108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.535382 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.349830 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.577417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.080145
|
||
|
||
|
||
Printed all double excitations greater than 0.183239
|
||
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= 0.572227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171436 4.665013
|
||
2 0.424782 11.558909
|
||
3 0.575442 15.658564
|
||
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= 0.575442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171394 4.663865
|
||
2 0.424725 11.557362
|
||
3 0.575287 15.654356
|
||
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= 0.575287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171396 4.663920
|
||
2 0.424728 11.557437
|
||
3 0.575294 15.654546
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.774585219025624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 1.2252 %
|
||
|
||
||T1||/||T2|| : 8.1437
|
||
|
||
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 | 33 | | 0.978756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026824 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051752 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 8.8989
|
||
|
||
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 | 49 | | 0.819743 |
|
||
| 5 2 | 2 1 | 50 | | 0.489785 |
|
||
| 5 2 | 3 1 | 51 | | 0.244081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040238 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.029919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9040 %
|
||
|
||
Double Excitation Contribution (+/-): 13.4271 % / 69.6690 %
|
||
|
||
||T1||/||T2|| : 0.4510
|
||
|
||
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 | 100 | | 0.155155 |
|
||
| 6 1 | 1 2 | 17 | | -0.349454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.530181 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.345555 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.577927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
|
||
Printed all single excitations greater than 0.082229
|
||
|
||
|
||
Printed all double excitations greater than 0.182314
|
||
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= 0.424728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173416 4.718880
|
||
2 0.427413 11.630487
|
||
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= 0.427413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173387 4.718106
|
||
2 0.427373 11.629418
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.922505941719905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2573 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 8.1690
|
||
|
||
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 | 33 | | 0.978655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026714 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051608 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 1.0573 %
|
||
|
||
||T1||/||T2|| : 8.9774
|
||
|
||
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 | 49 | | 0.818000 |
|
||
| 5 2 | 2 1 | 50 | | 0.492152 |
|
||
| 5 2 | 3 1 | 51 | | 0.245153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.039189 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.029451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176118 4.792415
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176096 4.791826
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.173782851202589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2529 % / 1.2076 %
|
||
|
||
||T1||/||T2|| : 8.2140
|
||
|
||
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 | 33 | | 0.978542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026546 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051300 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2117426388 5.7618102988
|
||
2 0.4619288120 12.5697223808
|
||
3 0.5974779136 16.2582010636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.138136580228419
|
||
@@ 7 2 -108.887950407065915
|
||
@@ 7 3 -108.752401305470542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2770 %
|
||
|
||
Double Excitation Contribution : 6.7230 %
|
||
|
||
||T1||/||T2|| : 3.7248
|
||
|
||
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 | 33 | | 0.954874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070245 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142490 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085949 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193160
|
||
|
||
Printed all double excitations greater than 0.051857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2632 %
|
||
|
||
Double Excitation Contribution : 5.7368 %
|
||
|
||
||T1||/||T2|| : 4.0535
|
||
|
||
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 | 57 | | 0.847943 |
|
||
| 5 3 | 2 1 | 58 | | 0.411495 |
|
||
| 5 3 | 3 1 | 59 | | 0.202001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.106655 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.5099 %
|
||
|
||
Double Excitation Contribution : 66.4901 %
|
||
|
||
||T1||/||T2|| : 0.7099
|
||
|
||
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 | 57 | | 0.155315 |
|
||
| 7 1 | 1 2 | 17 | | -0.525473 |
|
||
| 7 1 | 1 3 | 33 | | 0.117899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.595448 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.221911 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.429848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.115775
|
||
|
||
Printed all double excitations greater than 0.163083
|
||
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= 0.597478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212499 5.782379
|
||
2 0.463068 12.600716
|
||
3 0.599663 16.317664
|
||
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= 0.599663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212466 5.781494
|
||
2 0.463020 12.599408
|
||
3 0.599565 16.314997
|
||
|
||
Converged root to diff. 0.000098 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.750314101403532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2906 %
|
||
|
||
Double Excitation Contribution : 6.7094 %
|
||
|
||
||T1||/||T2|| : 3.7289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.954903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070077 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142430 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085909 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193174
|
||
|
||
Printed all double excitations greater than 0.051805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3007 %
|
||
|
||
Double Excitation Contribution : 5.6993 %
|
||
|
||
||T1||/||T2|| : 4.0677
|
||
|
||
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 | 57 | | 0.847636 |
|
||
| 5 3 | 2 1 | 58 | | 0.412348 |
|
||
| 5 3 | 3 1 | 59 | | 0.202448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105649 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194217
|
||
|
||
Printed all double excitations greater than 0.047747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8451 %
|
||
|
||
Double Excitation Contribution : 66.1549 %
|
||
|
||
||T1||/||T2|| : 0.7153
|
||
|
||
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 | 57 | | 0.153950 |
|
||
| 7 1 | 1 2 | 17 | | -0.528747 |
|
||
| 7 1 | 1 3 | 33 | | 0.118638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.593524 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.220310 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.429356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.116353
|
||
|
||
Printed all double excitations greater than 0.162671
|
||
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= 0.463020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214413 5.834482
|
||
2 0.465937 12.678791
|
||
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= 0.465937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214377 5.833494
|
||
2 0.465882 12.677306
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.883996788122289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3327 %
|
||
|
||
Double Excitation Contribution : 6.6673 %
|
||
|
||
||T1||/||T2|| : 3.7415
|
||
|
||
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 | 33 | | 0.955020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.069622 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142158 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085718 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193218
|
||
|
||
Printed all double excitations greater than 0.051642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3960 %
|
||
|
||
Double Excitation Contribution : 5.6040 %
|
||
|
||
||T1||/||T2|| : 4.1042
|
||
|
||
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 | 57 | | 0.846817 |
|
||
| 5 3 | 2 1 | 58 | | 0.414629 |
|
||
| 5 3 | 3 1 | 59 | | 0.203527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.103079 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.055854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194315
|
||
|
||
Printed all double excitations greater than 0.047345
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217297 5.912964
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217267 5.912125
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.132612602999387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4087 %
|
||
|
||
Double Excitation Contribution : 6.5913 %
|
||
|
||
||T1||/||T2|| : 3.7645
|
||
|
||
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 | 33 | | 0.955266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.068909 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.141526 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085248 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193296
|
||
|
||
Printed all double excitations greater than 0.051347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.635768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1704590935 4.6384278862
|
||
2 0.4234859099 11.5236378018
|
||
3 0.5722270038 15.5710888551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.179420125526661
|
||
@@ 7 2 -108.926393309156978
|
||
@@ 7 3 -108.777652215280114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 1.2278 %
|
||
|
||
||T1||/||T2|| : 8.1331
|
||
|
||
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 | 33 | | 0.978808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026877 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028226 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1709 % / 1.0867 %
|
||
|
||
||T1||/||T2|| : 8.8612
|
||
|
||
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 | 57 | | 0.820579 |
|
||
| 5 3 | 2 1 | 58 | | 0.488651 |
|
||
| 5 3 | 3 1 | 59 | | 0.243530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040752 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.030129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198738
|
||
|
||
|
||
Printed all double excitations greater than 0.022428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7497 % / 70.1921 %
|
||
|
||
||T1||/||T2|| : 0.4374
|
||
|
||
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 | 100 | | 0.153657 |
|
||
| 7 1 | 1 2 | 17 | | -0.339108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.535382 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.349830 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.577417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.080145
|
||
|
||
|
||
Printed all double excitations greater than 0.183239
|
||
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= 0.572227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171436 4.665013
|
||
2 0.424782 11.558909
|
||
3 0.575442 15.658564
|
||
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= 0.575442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171394 4.663865
|
||
2 0.424725 11.557362
|
||
3 0.575287 15.654356
|
||
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= 0.575287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171396 4.663920
|
||
2 0.424728 11.557437
|
||
3 0.575294 15.654546
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.774585219025639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 1.2252 %
|
||
|
||
||T1||/||T2|| : 8.1437
|
||
|
||
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 | 33 | | 0.978756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026824 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028425 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 8.8989
|
||
|
||
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 | 57 | | 0.819743 |
|
||
| 5 3 | 2 1 | 58 | | 0.489785 |
|
||
| 5 3 | 3 1 | 59 | | 0.244081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040238 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.029919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9040 %
|
||
|
||
Double Excitation Contribution (+/-): 13.4271 % / 69.6690 %
|
||
|
||
||T1||/||T2|| : 0.4510
|
||
|
||
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 | 100 | | 0.155155 |
|
||
| 7 1 | 1 2 | 17 | | -0.349454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.530181 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.345555 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.577927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
|
||
Printed all single excitations greater than 0.082229
|
||
|
||
|
||
Printed all double excitations greater than 0.182314
|
||
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= 0.424728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173416 4.718880
|
||
2 0.427413 11.630487
|
||
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= 0.427413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173387 4.718106
|
||
2 0.427373 11.629418
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.922505941719905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2573 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 8.1690
|
||
|
||
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 | 33 | | 0.978655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026714 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028804 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 1.0573 %
|
||
|
||
||T1||/||T2|| : 8.9774
|
||
|
||
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 | 57 | | 0.818000 |
|
||
| 5 3 | 2 1 | 58 | | 0.492152 |
|
||
| 5 3 | 3 1 | 59 | | 0.245153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.039189 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.029451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176118 4.792415
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176096 4.791826
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.173782851202603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2529 % / 1.2076 %
|
||
|
||
||T1||/||T2|| : 8.2140
|
||
|
||
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 | 33 | | 0.978542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026546 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029216 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1781089485 4.8465910275
|
||
2 0.1978569188 5.3839606352
|
||
3 0.6960096306 18.9393854709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.171770270608064
|
||
@@ 8 2 -109.152022300288422
|
||
@@ 8 3 -108.653869588502943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3224 %
|
||
|
||
Double Excitation Contribution : 2.6776 %
|
||
|
||
||T1||/||T2|| : 6.0288
|
||
|
||
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 | 41 | | 0.690834 |
|
||
| 7 2 | 1 1 | 25 | | -0.690834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009232 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010344 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008455 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009232 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010344 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008455 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011465 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007579 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009790 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007598 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011319 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006548 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022618 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012400 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011666 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.011075 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017338 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019165 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012915 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006842 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.011075 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012479 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008573 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011319 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006548 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017338 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019165 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012915 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006842 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.011075 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022618 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012400 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011666 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.011075 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012479 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008573 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009790 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007598 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011465 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007579 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008331 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021517 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012201 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021517 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012201 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007557 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007596 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007409 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011634 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010342 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010342 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007047 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007047 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009585 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009585 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022179 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022179 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014284 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014284 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006606 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008021 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008331 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021517 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012201 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021517 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012201 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010342 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007557 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007596 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007409 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011634 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010342 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022179 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009585 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007047 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007047 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009585 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014284 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014284 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022179 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006606 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008021 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011319 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.006548 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008476 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.011075 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013330 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008917 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015005 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008899 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.008022 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011103 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012479 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008573 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007527 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006840 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006813 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015242 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.011075 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007802 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011319 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.006548 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015242 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.011075 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.008022 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011103 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012479 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008476 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.011075 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008573 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007527 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006840 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015005 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008899 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007802 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013330 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008917 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197304
|
||
|
||
Printed all double excitations greater than 0.006545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8410 %
|
||
|
||
Double Excitation Contribution : 4.1590 %
|
||
|
||
||T1||/||T2|| : 4.8004
|
||
|
||
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 | 41 | | 0.686821 |
|
||
| 7 2 | 1 1 | 25 | | 0.686821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055388 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.063232 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055388 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.063232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195797
|
||
|
||
Printed all double excitations greater than 0.040787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7542 %
|
||
|
||
Double Excitation Contribution : 18.2458 %
|
||
|
||
||T1||/||T2|| : 2.1168
|
||
|
||
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 | 42 | | 0.630739 |
|
||
| 7 2 | 2 1 | 26 | | 0.630754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.099223 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.109749 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.109751 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.099222 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099102 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099103 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.150904 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.104679 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.104677 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.150902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.180836
|
||
|
||
Printed all double excitations greater than 0.085430
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179314 4.879394
|
||
2 0.199029 5.415862
|
||
3 0.696842 18.962041
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179285 4.878601
|
||
2 0.199001 5.415082
|
||
3 0.696822 18.961505
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.653056727481996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3116 %
|
||
|
||
Double Excitation Contribution : 2.6884 %
|
||
|
||
||T1||/||T2|| : 6.0164
|
||
|
||
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 | 41 | | 0.690745 |
|
||
| 7 2 | 1 1 | 25 | | -0.690745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009260 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010365 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008479 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009260 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010365 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008479 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011495 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007593 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009811 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007609 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011318 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022847 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012591 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011806 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.011067 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017523 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019331 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013038 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006894 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.011067 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012477 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008572 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011318 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017523 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019331 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013038 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006894 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.011067 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022847 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012591 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011806 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.011067 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012477 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008572 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009811 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007609 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011495 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007593 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008333 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021513 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012202 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021513 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012202 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007555 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007577 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007414 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011636 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010341 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010341 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007058 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007058 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009602 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009602 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022175 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022175 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014285 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014285 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006613 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008020 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008333 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021513 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012202 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021513 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012202 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010341 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007555 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007577 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007414 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011636 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010341 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022175 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009602 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007058 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007058 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009602 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014285 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014285 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022175 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006613 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008020 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011318 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008679 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.011067 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013326 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008913 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015010 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008897 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.007923 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010999 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012477 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008572 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007509 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006826 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006822 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015419 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.011067 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007796 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011318 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015418 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.011067 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.007923 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.010999 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012477 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008679 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.011067 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008572 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007509 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006826 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015010 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008897 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007796 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013326 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008913 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197293
|
||
|
||
Printed all double excitations greater than 0.006559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8336 %
|
||
|
||
Double Excitation Contribution : 4.1664 %
|
||
|
||
||T1||/||T2|| : 4.7960
|
||
|
||
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 | 41 | | 0.686747 |
|
||
| 7 2 | 1 1 | 25 | | 0.686747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055198 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.063104 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055198 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.063104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195789
|
||
|
||
Printed all double excitations greater than 0.040824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9080 %
|
||
|
||
Double Excitation Contribution : 18.0920 %
|
||
|
||
||T1||/||T2|| : 2.1277
|
||
|
||
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 | 42 | | 0.631290 |
|
||
| 7 2 | 2 1 | 26 | | 0.631299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.099045 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.109499 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.109500 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.099044 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.097959 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.097960 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.150238 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.104246 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.104245 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.150236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.181006
|
||
|
||
Printed all double excitations greater than 0.085069
|
||
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= 0.199001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192353 5.234200
|
||
2 0.211915 5.766493
|
||
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= 0.211915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192109 5.227564
|
||
2 0.211671 5.759855
|
||
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= 0.211671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192114 5.227685
|
||
2 0.211675 5.759977
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.138203957247384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2019 %
|
||
|
||
Double Excitation Contribution : 2.7981 %
|
||
|
||
||T1||/||T2|| : 5.8939
|
||
|
||
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 | 41 | | 0.689800 |
|
||
| 7 2 | 1 1 | 25 | | -0.689800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009557 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010603 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008738 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009557 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010603 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008738 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011821 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007736 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009988 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007713 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011284 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025182 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014413 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013199 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006726 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010987 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019297 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020884 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014242 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007401 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010987 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012430 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008552 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011284 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019297 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020884 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014242 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007401 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010987 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025182 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014413 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013199 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006726 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010987 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012430 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008552 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009988 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007713 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011821 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007736 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008352 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021429 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012205 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021429 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012205 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007497 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007358 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007439 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011636 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010290 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010290 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007135 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007135 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009737 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009737 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022088 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022088 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014287 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014287 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008015 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008352 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021429 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012205 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021429 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012205 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010290 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007497 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007358 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007439 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011636 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010290 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022088 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009737 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007135 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007135 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009737 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014287 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014287 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022088 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008015 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011284 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009138 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010623 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010987 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013199 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008842 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015032 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008864 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.006874 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009877 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012430 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008552 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007306 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006905 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017094 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006878 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010987 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007718 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011284 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017094 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006878 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010987 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.006874 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009877 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012430 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009138 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010623 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010987 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008552 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007306 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015032 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008864 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007718 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013199 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008842 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197182
|
||
|
||
Printed all double excitations greater than 0.006691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7682 %
|
||
|
||
Double Excitation Contribution : 4.2318 %
|
||
|
||
||T1||/||T2|| : 4.7571
|
||
|
||
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 | 41 | | 0.685965 |
|
||
| 7 2 | 1 1 | 25 | | 0.685965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052896 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061578 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052896 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195722
|
||
|
||
Printed all double excitations greater than 0.041143
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192483 5.237718
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192476 5.237539
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.157403199319774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1991 %
|
||
|
||
Double Excitation Contribution : 2.8009 %
|
||
|
||
||T1||/||T2|| : 5.8909
|
||
|
||
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 | 41 | | 0.689778 |
|
||
| 7 2 | 1 1 | 25 | | -0.689778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009566 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010614 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008745 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009566 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010614 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008745 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011825 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007739 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009989 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007715 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011282 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025233 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014463 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013236 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006745 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010985 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019336 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020927 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014274 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007416 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010985 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012428 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008551 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011282 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019336 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020927 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014274 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007416 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010985 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025233 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014463 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013236 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006745 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010985 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012428 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008551 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009989 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007715 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011825 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007739 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008353 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021426 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012205 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021426 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012205 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007495 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007355 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007440 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011635 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010289 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010289 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007134 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007134 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009737 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009737 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022086 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022086 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014287 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014287 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008014 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008353 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021426 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012205 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021426 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012205 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010289 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007495 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007355 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007440 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011635 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010289 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022086 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009737 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007134 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007134 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009737 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014287 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014287 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022086 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008014 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011282 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009201 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010672 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010985 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013190 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008839 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015026 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008863 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.006850 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009851 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012428 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008551 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007303 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006904 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017136 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006920 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010985 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007717 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011282 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017136 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006920 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010985 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.006850 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009851 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012428 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009201 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010672 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010985 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008551 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007303 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015026 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008863 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007717 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013190 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008839 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197179
|
||
|
||
Printed all double excitations greater than 0.006694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.726727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1421639354 3.8684774677
|
||
2 0.1712864983 4.6609427158
|
||
3 0.6344954162 17.2654985499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.207715283633064
|
||
@@ 8 2 -109.178592720737896
|
||
@@ 8 3 -108.715383802850070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 0.5928 %
|
||
|
||
||T1||/||T2|| : 11.8489
|
||
|
||
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 | 41 | | 0.695214 |
|
||
| 7 2 | 1 1 | 25 | | 0.695214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005508 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005682 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004813 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005508 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005682 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004813 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005776 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004009 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005550 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005441 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004036 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012425 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.007788 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006910 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003408 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005702 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012425 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004431 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007788 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004173 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006910 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003408 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005550 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.005441 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004036 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005776 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004009 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004200 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011152 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006272 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003506 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004624 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004108 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004070 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003683 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003521 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003574 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005918 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005089 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004439 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004031 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003681 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013271 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003959 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005975 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003493 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003558 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004809 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003509 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005330 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.008182 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004924 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004986 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003415 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011099 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007116 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003392 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003816 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004200 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003506 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004624 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004108 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011152 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006272 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005089 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004070 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003683 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003521 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003574 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005918 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004439 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004031 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003681 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011099 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003493 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005975 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004809 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003558 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003415 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003509 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007116 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013271 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003959 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005330 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.008182 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004924 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004986 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003392 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003816 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005345 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005786 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003415 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003838 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005759 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003897 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007235 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004336 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005172 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006369 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004295 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003823 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003448 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003383 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005009 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004680 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003972 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005345 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005786 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003415 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005009 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004680 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005172 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006369 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005702 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004431 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003838 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004173 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005759 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004295 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003823 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003448 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007235 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004336 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003972 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003897 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 1.0748 %
|
||
|
||
||T1||/||T2|| : 9.0340
|
||
|
||
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 | 41 | | -0.695537 |
|
||
| 7 2 | 1 1 | 25 | | 0.695537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.028819 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.032212 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028819 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.032212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7674 % / 96.6088 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.054803 |
|
||
| 6 3 | 2 1 | 42 | | -0.041506 |
|
||
| 7 2 | 2 1 | 26 | | -0.041506 |
|
||
| 8 1 | 1 3 | 17 | | -0.128560 |
|
||
| 8 1 | 2 3 | 18 | | 0.048324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673158 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.032396
|
||
|
||
|
||
Printed all double excitations greater than 0.197359
|
||
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= 0.634495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144533 3.932935
|
||
2 0.173937 4.733077
|
||
3 0.638717 17.380363
|
||
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= 0.638717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144436 3.930303
|
||
2 0.173832 4.730205
|
||
3 0.638529 17.375270
|
||
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= 0.638529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144440 3.930420
|
||
2 0.173837 4.730333
|
||
3 0.638537 17.375486
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.711341830692490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.5947 %
|
||
|
||
||T1||/||T2|| : 11.8412
|
||
|
||
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 | 41 | | 0.695078 |
|
||
| 7 2 | 1 1 | 25 | | 0.695078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005537 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005705 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004836 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005537 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005705 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004836 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005779 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004012 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005721 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005591 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004137 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012540 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.007910 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006998 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003448 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005576 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012540 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004380 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007910 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004115 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006998 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003448 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005721 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.005591 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004137 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005779 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004012 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004202 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011131 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006270 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003515 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004623 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004109 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004066 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003662 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003519 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003578 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005919 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005076 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004431 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004016 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003684 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013231 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003952 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005991 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003510 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003564 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003369 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004818 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005175 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.008141 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004915 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004978 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003414 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011078 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007114 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003396 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003815 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004202 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003515 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004623 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004109 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011131 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006270 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005076 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004066 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003662 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003519 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003578 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005919 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004431 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004016 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003684 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011078 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003510 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005991 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003369 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004818 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003564 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003414 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007114 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013231 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003952 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005175 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.008141 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004915 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004978 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003396 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003815 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005338 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005779 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003414 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003986 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005754 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003883 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007210 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004321 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005072 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006361 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004293 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003800 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003429 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003383 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004794 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004828 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003960 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005338 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005779 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003414 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004794 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004828 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005072 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006361 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005576 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004380 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003986 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004115 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005754 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004293 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003800 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003429 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007210 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004321 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003960 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003883 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 1.0709 %
|
||
|
||
||T1||/||T2|| : 9.0517
|
||
|
||
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 | 41 | | -0.695427 |
|
||
| 7 2 | 1 1 | 25 | | 0.695427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.028444 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.031997 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028444 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.031997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7606 % / 96.5326 %
|
||
|
||
||T1||/||T2|| : 0.1668
|
||
|
||
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 | 65 | | 0.055960 |
|
||
| 6 3 | 2 1 | 42 | | -0.043338 |
|
||
| 7 2 | 2 1 | 26 | | -0.043338 |
|
||
| 8 1 | 1 3 | 17 | | -0.129973 |
|
||
| 8 1 | 2 3 | 18 | | 0.048491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672730 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.032905
|
||
|
||
|
||
Printed all double excitations greater than 0.197275
|
||
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= 0.173837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152656 4.153971
|
||
2 0.183219 4.985646
|
||
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= 0.183219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152537 4.150742
|
||
2 0.183087 4.982041
|
||
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= 0.183087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152539 4.150788
|
||
2 0.183089 4.982092
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.166790698135728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1101 % / 0.5989 %
|
||
|
||
||T1||/||T2|| : 11.8343
|
||
|
||
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 | 41 | | 0.694607 |
|
||
| 7 2 | 1 1 | 25 | | 0.694607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005631 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005779 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004914 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005631 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005779 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004914 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005771 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004014 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006246 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006050 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004450 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012854 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008266 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007259 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003571 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005132 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012854 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004207 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008266 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003897 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007259 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003571 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006246 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006050 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004450 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005771 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004014 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004207 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011037 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006259 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003541 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004610 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004109 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004037 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003580 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003507 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003589 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005913 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005015 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004390 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003946 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003690 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013046 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003915 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006039 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003559 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003570 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003429 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004832 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003502 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004632 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007974 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004870 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004936 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003403 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010980 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007096 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003402 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003806 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004207 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003541 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004610 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004109 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011037 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006259 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005015 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004037 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003580 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003507 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003589 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005913 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004390 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003946 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003690 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010980 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003559 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006039 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003429 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004832 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003570 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003403 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003502 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007096 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013046 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003915 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004632 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007974 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004870 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004936 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003402 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003806 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005302 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005742 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003408 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.003958 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004439 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003818 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007096 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004261 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004715 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006316 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004283 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003709 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003376 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004086 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005281 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003907 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005302 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005742 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003408 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004086 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005281 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004715 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006316 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005132 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.003958 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004207 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004439 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003897 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004283 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003709 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007096 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004261 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003907 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003818 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 1.0529 %
|
||
|
||
||T1||/||T2|| : 9.1346
|
||
|
||
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 | 41 | | -0.695064 |
|
||
| 7 2 | 1 1 | 25 | | 0.695064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027027 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.031155 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027027 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.031155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021765
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152936 4.161588
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152931 4.161455
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.196948546254404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.8345
|
||
|
||
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 | 41 | | 0.694594 |
|
||
| 7 2 | 1 1 | 25 | | 0.694594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005633 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005783 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004916 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005633 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005783 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004916 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005771 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004013 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006263 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006062 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004459 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012866 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008276 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007266 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003575 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005112 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012866 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004205 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008276 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003889 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007266 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003575 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006263 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006062 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004459 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005771 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004013 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004207 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011034 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006259 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003540 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004610 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004110 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004036 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003577 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003507 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003589 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005912 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005012 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004387 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003944 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003691 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013042 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003915 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006043 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003560 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003570 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003431 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004833 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003502 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004616 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007971 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004869 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004935 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003402 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010978 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007096 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003401 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003805 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004207 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003540 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004610 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004110 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011034 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006259 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005012 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004036 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003577 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003507 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003589 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005912 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004387 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003944 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003691 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010978 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003560 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006043 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003431 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004833 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003570 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003402 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003502 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007096 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013042 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003915 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004616 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007971 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004869 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004935 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003401 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003805 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005300 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005740 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003408 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.003980 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004451 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003814 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007090 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004257 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004702 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006314 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004283 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003705 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003374 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004065 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005293 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003906 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005300 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005740 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003408 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004065 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005293 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004702 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006314 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005112 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.003980 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004205 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004451 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003889 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004283 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003705 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007090 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004257 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003906 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003814 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003368
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
Total MP2 energy: -109.3640938038
|
||
Total CC2 energy: -109.3919765889
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5458489 | 14.85330 | 119799.974 | 92.93 |
|
||
| ^1Ag | 2 | 0.6490238 | 17.66084 | 142444.261 | 94.19 |
|
||
| ^1Ag | 3 | 0.6562544 | 17.85759 | 144031.201 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5222480 | 14.21109 | 114620.180 | 97.50 |
|
||
| ^3Ag | 2 | 0.6248532 | 17.00312 | 137139.421 | 97.99 |
|
||
| ^3Ag | 3 | 0.6456247 | 17.56834 | 141698.243 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4603539 | 12.52687 | 101035.997 | 84.70 |
|
||
| ^1B3u | 2 | 0.5751273 | 15.65001 | 126225.856 | 96.08 |
|
||
| ^1B3u | 3 | 0.6270644 | 17.06329 | 137624.732 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3874566 | 10.54323 | 85036.891 | 96.77 |
|
||
| ^3B3u | 2 | 0.5569698 | 15.15592 | 122240.741 | 98.79 |
|
||
| ^3B3u | 3 | 0.6205613 | 16.88633 | 136197.458 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4603539 | 12.52687 | 101035.997 | 84.70 |
|
||
| ^1B2u | 2 | 0.5751273 | 15.65001 | 126225.856 | 96.08 |
|
||
| ^1B2u | 3 | 0.6270644 | 17.06329 | 137624.732 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3874566 | 10.54323 | 85036.891 | 96.77 |
|
||
| ^3B2u | 2 | 0.5569698 | 15.15592 | 122240.741 | 98.79 |
|
||
| ^3B2u | 3 | 0.6205613 | 16.88633 | 136197.458 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6490231 | 17.66082 | 142444.114 | 92.43 |
|
||
| ^1B1g | 2 | 0.6553310 | 17.83246 | 143828.520 | 93.15 |
|
||
| ^1B1g | 3 | 0.9629592 | 26.20345 | 211345.108 | 92.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6456272 | 17.56841 | 141698.783 | 98.14 |
|
||
| ^3B1g | 2 | 0.6551822 | 17.82841 | 143795.860 | 97.84 |
|
||
| ^3B1g | 3 | 0.9616494 | 26.16781 | 211057.655 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2746911 | 7.47473 | 60287.738 | 97.15 |
|
||
| ^1B1u | 2 | 0.3996930 | 10.87620 | 87722.476 | 96.45 |
|
||
| ^1B1u | 3 | 0.5405406 | 14.70886 | 118634.956 | 93.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1650740 | 4.49189 | 36229.547 | 99.37 |
|
||
| ^3B1u | 2 | 0.2085362 | 5.67456 | 45768.413 | 99.33 |
|
||
| ^3B1u | 3 | 0.4566359 | 12.42570 | 100219.996 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2417359 | 6.57797 | 53054.887 | 94.06 |
|
||
| ^1B2g | 2 | 0.5295389 | 14.40949 | 116220.349 | 97.08 |
|
||
| ^1B2g | 3 | 0.6763533 | 18.40451 | 148442.382 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2058487 | 5.60143 | 45178.577 | 98.39 |
|
||
| ^3B2g | 2 | 0.4875655 | 13.26733 | 107008.258 | 99.23 |
|
||
| ^3B2g | 3 | 0.6636759 | 18.05954 | 145660.019 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2417359 | 6.57797 | 53054.887 | 94.06 |
|
||
| ^1B3g | 2 | 0.5295389 | 14.40949 | 116220.349 | 97.08 |
|
||
| ^1B3g | 3 | 0.6763533 | 18.40451 | 148442.382 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2058487 | 5.60143 | 45178.577 | 98.39 |
|
||
| ^3B3g | 2 | 0.4875655 | 13.26733 | 107008.258 | 99.23 |
|
||
| ^3B3g | 3 | 0.6636759 | 18.05954 | 145660.019 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2480560 | 6.74995 | 54441.990 | 97.61 |
|
||
| ^1Au | 2 | 0.2746912 | 7.47473 | 60287.748 | 97.15 |
|
||
| ^1Au | 3 | 0.7636027 | 20.77869 | 167591.421 | 94.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2085353 | 5.67453 | 45768.199 | 99.33 |
|
||
| ^3Au | 2 | 0.2458357 | 6.68953 | 53954.701 | 99.12 |
|
||
| ^3Au | 3 | 0.7594483 | 20.66564 | 166679.626 | 98.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8461277373
|
||
2 ^1Ag -108.7429527751
|
||
3 ^1Ag -108.7357221448
|
||
1 ^3Ag -108.8697286169
|
||
2 ^3Ag -108.7671234062
|
||
3 ^3Ag -108.7463518833
|
||
1 ^1B3u -108.9316227105
|
||
2 ^1B3u -108.8168492674
|
||
3 ^1B3u -108.7649121638
|
||
1 ^3B3u -109.0045199995
|
||
2 ^3B3u -108.8350067860
|
||
3 ^3B3u -108.7714153034
|
||
1 ^1B2u -108.9316227105
|
||
2 ^1B2u -108.8168492674
|
||
3 ^1B2u -108.7649121638
|
||
1 ^3B2u -109.0045199995
|
||
2 ^3B2u -108.8350067860
|
||
3 ^3B2u -108.7714153034
|
||
1 ^1B1g -108.7429534448
|
||
2 ^1B1g -108.7366456286
|
||
3 ^1B1g -108.4290174151
|
||
1 ^3B1g -108.7463494226
|
||
2 ^3B1g -108.7367944360
|
||
3 ^3B1g -108.4303271469
|
||
1 ^1B1u -109.1172854391
|
||
2 ^1B1u -108.9922835745
|
||
3 ^1B1u -108.8514359504
|
||
1 ^3B1u -109.2269026273
|
||
2 ^3B1u -109.1834403521
|
||
3 ^3B1u -108.9353406829
|
||
1 ^1B2g -109.1502407333
|
||
2 ^1B2g -108.8624377129
|
||
3 ^1B2g -108.7156233263
|
||
1 ^3B2g -109.1861278459
|
||
2 ^3B2g -108.9044110860
|
||
3 ^3B2g -108.7283007038
|
||
1 ^1B3g -109.1502407333
|
||
2 ^1B3g -108.8624377129
|
||
3 ^1B3g -108.7156233263
|
||
1 ^3B3g -109.1861278459
|
||
2 ^3B3g -108.9044110860
|
||
3 ^3B3g -108.7283007038
|
||
1 ^1Au -109.1439206268
|
||
2 ^1Au -109.1172853927
|
||
3 ^1Au -108.6283738813
|
||
1 ^3Au -109.1834413272
|
||
2 ^3Au -109.1461408795
|
||
3 ^3Au -108.6325283242
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
Total RSTAR energy: -109.3919765889
|
||
Total CCSD energy: -109.3068318168
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3963711 | 10.78581 | 86993.399 | 1.70 |
|
||
| ^1Ag | 2 | 0.5289403 | 14.39320 | 116088.966 | 29.03 |
|
||
| ^1Ag | 3 | 0.5371127 | 14.61558 | 117882.613 | 1.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3950074 | 10.74870 | 86694.105 | 0.51 |
|
||
| ^3Ag | 2 | 0.5327543 | 14.49698 | 116926.057 | 98.37 |
|
||
| ^3Ag | 3 | 0.5698984 | 15.50772 | 125078.245 | 60.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4243635 | 11.54752 | 93137.015 | 57.50 |
|
||
| ^1B3u | 2 | 0.5459308 | 14.85553 | 119817.954 | 94.00 |
|
||
| ^1B3u | 3 | 0.5530721 | 15.04986 | 121385.298 | 36.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3758469 | 10.22731 | 82488.849 | 95.98 |
|
||
| ^3B3u | 2 | 0.4562313 | 12.41469 | 100131.204 | 6.11 |
|
||
| ^3B3u | 3 | 0.5170301 | 14.06910 | 113474.988 | 21.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4243635 | 11.54752 | 93137.015 | 57.50 |
|
||
| ^1B2u | 2 | 0.5459308 | 14.85553 | 119817.954 | 94.00 |
|
||
| ^1B2u | 3 | 0.5530721 | 15.04986 | 121385.298 | 36.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3758469 | 10.22731 | 82488.849 | 95.98 |
|
||
| ^3B2u | 2 | 0.4562313 | 12.41469 | 100131.204 | 6.11 |
|
||
| ^3B2u | 3 | 0.5170301 | 14.06910 | 113474.988 | 21.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4567933 | 12.42998 | 100254.532 | 0.03 |
|
||
| ^1B1g | 2 | 0.5289404 | 14.39320 | 116088.988 | 18.21 |
|
||
| ^1B1g | 3 | 0.5371125 | 14.61557 | 117882.557 | 0.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3950074 | 10.74870 | 86694.109 | 0.51 |
|
||
| ^3B1g | 2 | 0.4537016 | 12.34585 | 99575.993 | 2.52 |
|
||
| ^3B1g | 3 | 0.5504848 | 14.97945 | 120817.439 | 43.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2235394 | 6.08282 | 49061.236 | 95.65 |
|
||
| ^1B1u | 2 | 0.3813746 | 10.37773 | 83702.059 | 95.93 |
|
||
| ^1B1u | 3 | 0.5596998 | 15.23021 | 122839.911 | 94.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0986691 | 2.68492 | 21655.362 | 99.40 |
|
||
| ^3B1u | 2 | 0.1550702 | 4.21968 | 34033.982 | 99.31 |
|
||
| ^3B1u | 3 | 0.4383807 | 11.92895 | 96213.448 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2230639 | 6.06988 | 48956.872 | 94.46 |
|
||
| ^1B2g | 2 | 0.4843326 | 13.17936 | 106298.727 | 95.74 |
|
||
| ^1B2g | 3 | 0.6449567 | 17.55016 | 141551.627 | 93.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1798149 | 4.89301 | 39464.798 | 98.74 |
|
||
| ^3B2g | 2 | 0.4397370 | 11.96585 | 96511.109 | 99.03 |
|
||
| ^3B2g | 3 | 0.6357684 | 17.30014 | 139535.032 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2230639 | 6.06988 | 48956.872 | 94.46 |
|
||
| ^1B3g | 2 | 0.4843326 | 13.17936 | 106298.727 | 95.74 |
|
||
| ^1B3g | 3 | 0.6449567 | 17.55016 | 141551.627 | 93.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1798149 | 4.89301 | 39464.798 | 98.74 |
|
||
| ^3B3g | 2 | 0.4397370 | 11.96585 | 96511.109 | 99.03 |
|
||
| ^3B3g | 3 | 0.6357684 | 17.30014 | 139535.032 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2020808 | 5.49890 | 44351.615 | 96.96 |
|
||
| ^1Au | 2 | 0.2235397 | 6.08282 | 49061.286 | 95.65 |
|
||
| ^1Au | 3 | 0.7278061 | 19.80461 | 159734.985 | 89.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1550696 | 4.21966 | 34033.845 | 99.31 |
|
||
| ^3Au | 2 | 0.1918688 | 5.22102 | 42110.330 | 98.91 |
|
||
| ^3Au | 3 | 0.7267271 | 19.77525 | 159498.161 | 97.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9104607218
|
||
2 ^1Ag -108.7778915619
|
||
3 ^1Ag -108.7697191086
|
||
1 ^3Ag -108.9118244081
|
||
2 ^3Ag -108.7740774965
|
||
3 ^3Ag -108.7369333928
|
||
1 ^1B3u -108.8824683496
|
||
2 ^1B3u -108.7609010443
|
||
3 ^1B3u -108.7537596999
|
||
1 ^3B3u -108.9309849632
|
||
2 ^3B3u -108.8506004793
|
||
3 ^3B3u -108.7898017252
|
||
1 ^1B2u -108.8824683496
|
||
2 ^1B2u -108.7609010443
|
||
3 ^1B2u -108.7537596999
|
||
1 ^3B2u -108.9309849632
|
||
2 ^3B2u -108.8506004793
|
||
3 ^3B2u -108.7898017252
|
||
1 ^1B1g -108.8500385528
|
||
2 ^1B1g -108.7778914629
|
||
3 ^1B1g -108.7697193635
|
||
1 ^3B1g -108.9118243887
|
||
2 ^3B1g -108.8531302071
|
||
3 ^3B1g -108.7563470566
|
||
1 ^1B1u -109.0832923744
|
||
2 ^1B1u -108.9254571704
|
||
3 ^1B1u -108.7471319966
|
||
1 ^3B1u -109.2081627270
|
||
2 ^3B1u -109.1517615816
|
||
3 ^3B1u -108.8684510900
|
||
1 ^1B2g -109.0837678941
|
||
2 ^1B2g -108.8224991752
|
||
3 ^1B2g -108.6618751432
|
||
1 ^3B2g -109.1270169644
|
||
2 ^3B2g -108.8670948445
|
||
3 ^3B2g -108.6710634244
|
||
1 ^1B3g -109.0837678941
|
||
2 ^1B3g -108.8224991752
|
||
3 ^1B3g -108.6618751432
|
||
1 ^3B3g -109.1270169644
|
||
2 ^3B3g -108.8670948445
|
||
3 ^3B3g -108.6710634244
|
||
1 ^1Au -109.1047509871
|
||
2 ^1Au -109.0832921500
|
||
3 ^1Au -108.5790256683
|
||
1 ^3Au -109.1517622060
|
||
2 ^3Au -109.1149630338
|
||
3 ^3Au -108.5801047151
|
||
|
||
|
||
Total SCF energy: -108.7694569189
|
||
Total RSTAR energy: -109.3068318168
|
||
Total CC3 energy: -109.3498792191
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3130608 | 8.51882 | 68708.909 | 1.05 |
|
||
| ^1Ag | 2 | 0.4395684 | 11.96126 | 96474.106 | 0.27 |
|
||
| ^1Ag | 3 | 0.4534769 | 12.33973 | 99526.665 | 8.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3152788 | 8.57917 | 69195.689 | 0.36 |
|
||
| ^3Ag | 2 | 0.4791462 | 13.03823 | 105160.434 | 12.28 |
|
||
| ^3Ag | 3 | 0.4813495 | 13.09819 | 105643.999 | 7.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3607391 | 9.81621 | 79173.086 | 23.44 |
|
||
| ^1B3u | 2 | 0.4689580 | 12.76100 | 102924.388 | 14.31 |
|
||
| ^1B3u | 3 | 0.5014819 | 13.64602 | 110062.558 | 59.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3487290 | 9.48940 | 76537.174 | 39.79 |
|
||
| ^3B3u | 2 | 0.3591226 | 9.77222 | 78818.295 | 56.57 |
|
||
| ^3B3u | 3 | 0.4152861 | 11.30051 | 91144.763 | 65.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3607391 | 9.81621 | 79173.086 | 23.44 |
|
||
| ^1B2u | 2 | 0.4689580 | 12.76100 | 102924.388 | 14.31 |
|
||
| ^1B2u | 3 | 0.5014819 | 13.64602 | 110062.558 | 59.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3487290 | 9.48940 | 76537.174 | 39.79 |
|
||
| ^3B2u | 2 | 0.3591226 | 9.77222 | 78818.295 | 56.57 |
|
||
| ^3B2u | 3 | 0.4152861 | 11.30051 | 91144.763 | 65.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3793471 | 10.32256 | 83257.072 | 0.03 |
|
||
| ^1B1g | 2 | 0.4395677 | 11.96125 | 96473.965 | 0.14 |
|
||
| ^1B1g | 3 | 0.4534731 | 12.33963 | 99525.837 | 5.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3152772 | 8.57913 | 69195.348 | 0.36 |
|
||
| ^3B1g | 2 | 0.3665670 | 9.97480 | 80452.161 | 1.22 |
|
||
| ^3B1g | 3 | 0.4549503 | 12.37983 | 99850.039 | 4.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2116744 | 5.75995 | 46457.166 | 95.77 |
|
||
| ^1B1u | 2 | 0.3246714 | 8.83476 | 71257.142 | 96.20 |
|
||
| ^1B1u | 3 | 0.5273918 | 14.35106 | 115749.118 | 92.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1036296 | 2.81991 | 22744.076 | 99.33 |
|
||
| ^3B1u | 2 | 0.1529311 | 4.16147 | 33564.499 | 99.29 |
|
||
| ^3B1u | 3 | 0.4311711 | 11.73276 | 94631.113 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2172666 | 5.91213 | 47684.510 | 93.41 |
|
||
| ^1B2g | 2 | 0.4658824 | 12.67731 | 102249.374 | 94.40 |
|
||
| ^1B2g | 3 | 0.5995651 | 16.31500 | 131589.332 | 33.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1760964 | 4.79183 | 38648.685 | 98.54 |
|
||
| ^3B2g | 2 | 0.4273733 | 11.62942 | 93797.592 | 98.77 |
|
||
| ^3B2g | 3 | 0.5752940 | 15.65455 | 126262.437 | 16.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2172666 | 5.91213 | 47684.510 | 93.41 |
|
||
| ^1B3g | 2 | 0.4658824 | 12.67731 | 102249.374 | 94.40 |
|
||
| ^1B3g | 3 | 0.5995651 | 16.31500 | 131589.332 | 33.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1760964 | 4.79183 | 38648.685 | 98.54 |
|
||
| ^3B3g | 2 | 0.4273733 | 11.62942 | 93797.592 | 98.77 |
|
||
| ^3B3g | 3 | 0.5752940 | 15.65455 | 126262.437 | 16.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1924760 | 5.23754 | 42243.603 | 97.20 |
|
||
| ^1Au | 2 | 0.2116753 | 5.75998 | 46457.350 | 95.77 |
|
||
| ^1Au | 3 | 0.6968225 | 18.96150 | 152934.858 | 81.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1529307 | 4.16146 | 33564.403 | 99.29 |
|
||
| ^3Au | 2 | 0.1830885 | 4.98209 | 40183.285 | 98.82 |
|
||
| ^3Au | 3 | 0.6385374 | 17.37549 | 140142.757 | 2.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0368183929
|
||
2 ^1Ag -108.9103108437
|
||
3 ^1Ag -108.8964023622
|
||
1 ^3Ag -109.0346004584
|
||
2 ^3Ag -108.8707330224
|
||
3 ^3Ag -108.8685297386
|
||
1 ^1B3u -108.9891400935
|
||
2 ^1B3u -108.8809211983
|
||
3 ^1B3u -108.8483973006
|
||
1 ^3B3u -109.0011501924
|
||
2 ^3B3u -108.9907566387
|
||
3 ^3B3u -108.9345931172
|
||
1 ^1B2u -108.9891400935
|
||
2 ^1B2u -108.8809211983
|
||
3 ^1B2u -108.8483973006
|
||
1 ^3B2u -109.0011501924
|
||
2 ^3B2u -108.9907566387
|
||
3 ^3B2u -108.9345931172
|
||
1 ^1B1g -108.9705320816
|
||
2 ^1B1g -108.9103114882
|
||
3 ^1B1g -108.8964061369
|
||
1 ^3B1g -109.0346020124
|
||
2 ^3B1g -108.9833121988
|
||
3 ^3B1g -108.8949289606
|
||
1 ^1B1u -109.1382047943
|
||
2 ^1B1u -109.0252077870
|
||
3 ^1B1u -108.8224874272
|
||
1 ^3B1u -109.2462495829
|
||
2 ^3B1u -109.1969481081
|
||
3 ^3B1u -108.9187081405
|
||
1 ^1B2g -109.1326126030
|
||
2 ^1B2g -108.8839967881
|
||
3 ^1B2g -108.7503141014
|
||
1 ^3B2g -109.1737828512
|
||
2 ^3B2g -108.9225059417
|
||
3 ^3B2g -108.7745852190
|
||
1 ^1B3g -109.1326126030
|
||
2 ^1B3g -108.8839967881
|
||
3 ^1B3g -108.7503141014
|
||
1 ^3B3g -109.1737828512
|
||
2 ^3B3g -108.9225059417
|
||
3 ^3B3g -108.7745852190
|
||
1 ^1Au -109.1574031993
|
||
2 ^1Au -109.1382039572
|
||
3 ^1Au -108.6530567275
|
||
1 ^3Au -109.1969485463
|
||
2 ^3Au -109.1667906981
|
||
3 ^3Au -108.7113418307
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 132769.471 34262.971
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 23:01:53 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 36 hours 52 minutes 52 seconds
|
||
Total wall time used in DALTON: 9 hours 31 minutes 4 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 23:01:53 2020
|
||
Host name : nazare054.cluster
|