11649 lines
605 KiB
Plaintext
11649 lines
605 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:04 2020
|
||
Host name : nazare092.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
|
||
Charge=17.0 Atoms=1
|
||
Cl 0.00000000 0.0000000000 2.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 17.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
||
"/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: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.05602657 Isotope 1
|
||
1 : 0.00000000 0.00000000 -1.94397343 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9439734263
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.097255 0.000000 1.000000 0.000000
|
||
IC 1.097255 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 460584.68 MHz ( 15.363451 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 8.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.99152167 -2.52019655 -8.40647083
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.06 seconds
|
||
Total CPU time used in HERMIT: 2.41 seconds
|
||
Total wall time used in HERMIT: 0.62 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
|
||
-0.266734 -0.222224 -0.079826 -0.017009
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:04 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 0.85 seconds
|
||
WALL time used in FORMSUP is 0.27 seconds
|
||
@ 1 -459.922885614 1.86D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.002778
|
||
@ MULPOP H 0.11; Cl -0.11;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.060297451 3.81D-01 -1.37D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.997844
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.068935837 1.00D-01 -8.64D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.999145
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.069839684 2.54D-02 -9.04D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.998828
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.069931103 4.18D-03 -9.14D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.998855
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.069933782 7.14D-04 -2.68D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.998858
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.069933862 1.76D-04 -7.99D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.998858
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.069933868 4.68D-05 -5.45D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.998858
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.069933868 7.96D-06 -3.00D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.998858
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.069933868 6.90D-07 -5.17D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -460.069933867876 6.90D-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 : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.83334437 -10.56711470 -8.03562048 -1.16989499 -0.66962156
|
||
0.11983629 0.24411840 0.27660105 0.45369004 0.51260624
|
||
0.73076391 0.93750758 1.04418315 1.13246424 1.46950634
|
||
1.51823998 1.59358457 1.64742144 2.16704715 2.28803941
|
||
2.43169652 2.46879023 2.75920613 3.21418889 3.93346368
|
||
|
||
2 B1 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524
|
||
1.13771663 1.38239580 1.55207840 1.78654994 2.18455660
|
||
2.31623089 3.21094543 3.89122131 3.91483302 4.29126922
|
||
4.39034474 4.73257834 5.30636810 6.25852154 6.32616373
|
||
8.44783016 8.68527946
|
||
|
||
3 B2 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524
|
||
1.13771663 1.38239580 1.55207840 1.78654994 2.18455660
|
||
2.31623089 3.21094543 3.89122131 3.91483302 4.29126922
|
||
4.39034474 4.73257834 5.30636810 6.25852154 6.32616373
|
||
8.44783016 8.68527946
|
||
|
||
4 A2 0.51260624 1.46950634 1.51823998 2.46879023 3.93346368
|
||
4.00626933 4.20581908 4.36686879 7.37262435 8.26189713
|
||
8.70847297
|
||
|
||
E(LUMO) : 0.11983629 au (symmetry 1)
|
||
- E(HOMO) : -0.48271619 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.60255248 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.437 0.417
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.069933867876
|
||
@ Nuclear repulsion: 8.500000000000
|
||
@ Electronic energy: -468.569933867876
|
||
|
||
@ Final gradient norm: 0.000000689629
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 0.0023 0.0076 -0.6132 0.7401 0.1834 0.1023
|
||
2 H :s -0.0004 -0.0005 -0.0035 0.0412 -0.0425 0.2541 -0.4212
|
||
3 H :s -0.0003 -0.0008 -0.0080 0.2338 -0.2137 0.4379 1.9042
|
||
4 H :s -0.0000 -0.0011 -0.0021 0.1728 -0.1894 3.2129 -0.1638
|
||
5 H :pz 0.0002 0.0003 0.0005 -0.0111 0.0069 0.0460 0.0422
|
||
6 H :pz -0.0010 -0.0003 -0.0015 -0.0035 0.0107 -0.1252 -0.3073
|
||
7 H :pz -0.0001 0.0002 -0.0016 -0.0071 -0.0135 0.6341 0.1276
|
||
11 H :dxx -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986
|
||
12 H :dyy -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986
|
||
13 H :dzz -0.0001 0.0001 -0.0003 -0.0025 -0.0009 0.1211 -0.1705
|
||
14 H :fxxz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098
|
||
15 H :fyyz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098
|
||
16 H :fzzz 0.0001 0.0001 0.0001 -0.0015 0.0006 0.0274 0.0112
|
||
17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0009 0.0040
|
||
18 Cl :s -0.0021 1.0051 -0.0024 0.0097 -0.0107 -0.0250 0.0637
|
||
19 Cl :s -0.0055 0.0166 0.0065 -0.8825 -0.3780 -0.3014 -0.0037
|
||
20 Cl :s -0.0010 -0.0093 0.0010 -0.0288 0.0274 0.5211 -1.2439
|
||
21 Cl :s 0.0036 0.0163 0.0017 0.0572 0.0040 0.0661 0.6288
|
||
22 Cl :s 0.0013 -0.0013 -0.0021 0.0713 -0.2120 -4.9341 2.5396
|
||
23 Cl :pz 0.0032 0.0035 -0.9890 -0.0121 0.0154 -0.1541 -0.3325
|
||
24 Cl :pz 0.0105 0.0227 0.0343 0.1729 -0.7890 -0.3422 -1.2955
|
||
25 Cl :pz -0.0063 -0.0152 -0.0220 0.0085 -0.0116 0.7965 2.3116
|
||
26 Cl :pz -0.0062 -0.0127 -0.0278 -0.0466 0.0341 -0.6268 -5.5439
|
||
27 Cl :pz -0.0024 -0.0054 -0.0072 -0.0358 0.0833 1.5186 2.3776
|
||
28 Cl :dxx 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670
|
||
29 Cl :dyy 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670
|
||
30 Cl :dzz 0.0005 -0.0010 0.0008 -0.0195 0.0372 0.0274 0.0201
|
||
31 Cl :dxx -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421
|
||
32 Cl :dyy -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421
|
||
33 Cl :dzz 0.0000 -0.0045 -0.0029 0.0147 -0.0359 -0.0575 -0.1399
|
||
34 Cl :dxx 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887
|
||
35 Cl :dyy 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887
|
||
36 Cl :dzz 0.0001 -0.0013 0.0010 -0.0133 0.0468 0.1592 -0.6618
|
||
37 Cl :fxxz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353
|
||
38 Cl :fyyz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353
|
||
39 Cl :fzzz 0.0002 0.0008 0.0011 0.0017 -0.0020 0.0126 0.0077
|
||
40 Cl :fxxz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976
|
||
41 Cl :fyyz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976
|
||
42 Cl :fzzz 0.0001 0.0002 0.0010 0.0037 -0.0053 0.1978 0.6743
|
||
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169
|
||
44 Cl :g500 0.0000 -0.0012 -0.0001 0.0023 -0.0057 0.0023 -0.0337
|
||
45 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157
|
||
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169
|
||
47 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1762 0.2373 -0.0000 -0.7340 0.3395 -1.7887 0.5266
|
||
2 H :s -0.3492 -0.3345 -0.0000 -0.3852 1.1815 -2.9691 2.0206
|
||
3 H :s -0.8936 -2.4040 -0.0000 4.0246 10.1506 -0.7813 18.1558
|
||
4 H :s 1.7010 -4.4752 0.0000 -0.1537 -0.8281 0.3950 3.3138
|
||
5 H :pz -0.0273 -0.0958 0.0000 -0.5389 -0.2112 0.6797 -0.1798
|
||
6 H :pz -0.0357 0.2875 -0.0000 1.7410 1.2694 -3.4668 1.4320
|
||
7 H :pz -0.8384 -1.7327 -0.0000 -1.2789 3.8643 -0.5862 8.7182
|
||
8 H :dxx -0.0038 -0.0033 -0.0013 -0.0086 0.0038 -0.0159 0.0077
|
||
9 H :dyy -0.0038 -0.0033 0.0013 -0.0086 0.0038 -0.0159 0.0077
|
||
10 H :dzz -0.0053 -0.0100 -0.0000 -0.0230 0.0145 -0.0513 0.0235
|
||
11 H :dxx -0.0625 -0.0638 0.0026 -0.1178 0.1066 -0.5651 0.1455
|
||
12 H :dyy -0.0625 -0.0638 -0.0026 -0.1178 0.1066 -0.5651 0.1455
|
||
13 H :dzz -0.1494 -0.1408 -0.0000 -0.3461 0.4309 -0.8608 0.8323
|
||
14 H :fxxz -0.0127 -0.0305 -0.0005 -0.1938 -0.0722 0.2330 -0.0598
|
||
15 H :fyyz -0.0127 -0.0305 0.0005 -0.1938 -0.0722 0.2330 -0.0598
|
||
16 H :fzzz -0.0168 -0.0491 0.0000 -0.2191 -0.0576 0.2384 -0.0118
|
||
17 Cl :s -0.0121 0.0081 -0.0000 -0.0046 0.0257 -0.0005 -0.0194
|
||
18 Cl :s -0.2107 0.1384 0.0000 -0.0859 0.4877 0.0009 -0.3897
|
||
19 Cl :s -0.4194 0.0699 0.0000 -0.3234 1.8140 0.0856 -1.5161
|
||
20 Cl :s 4.0265 -3.8045 -0.0000 2.5066 -8.5997 -0.7174 11.0176
|
||
21 Cl :s 0.5221 1.4496 0.0000 -1.6519 2.0207 4.1498 -22.7048
|
||
22 Cl :s -14.1433 16.3192 0.0000 -5.4216 14.6923 -0.2299 -19.1075
|
||
23 Cl :pz 0.0131 0.5188 0.0000 -0.0628 -0.0740 -0.8604 -0.1485
|
||
24 Cl :pz 0.3481 2.2680 0.0000 -0.0716 0.1846 -2.7764 -0.0540
|
||
25 Cl :pz -0.0819 -2.8986 0.0000 0.7922 1.3424 6.5398 1.6360
|
||
26 Cl :pz -1.0128 4.1259 -0.0000 -2.5614 2.9657 -19.7574 8.4618
|
||
27 Cl :pz 0.8697 -3.9247 0.0000 1.4967 0.6418 1.7751 3.2181
|
||
28 Cl :dxx 0.0847 -0.1102 -0.0682 0.1048 -0.2626 0.0347 0.1792
|
||
29 Cl :dyy 0.0847 -0.1102 0.0682 0.1048 -0.2626 0.0347 0.1792
|
||
30 Cl :dzz 0.1826 -0.0595 0.0000 -0.0909 -0.1979 -0.0709 0.2818
|
||
31 Cl :dxx 0.5602 -0.5351 -0.0520 0.2770 -1.0924 -0.2270 1.6644
|
||
32 Cl :dyy 0.5602 -0.5351 0.0520 0.2770 -1.0924 -0.2270 1.6644
|
||
33 Cl :dzz 0.5771 -0.3766 -0.0000 0.7790 -1.5771 0.4777 0.6490
|
||
34 Cl :dxx 2.1422 -2.2031 -0.4876 1.2307 -3.4800 -0.3119 3.1947
|
||
35 Cl :dyy 2.1422 -2.2031 0.4876 1.2307 -3.4800 -0.3119 3.1947
|
||
36 Cl :dzz 2.6163 -1.1332 0.0000 -0.0157 -5.9233 1.8973 -1.0476
|
||
37 Cl :fxxz 0.0030 -0.0239 -0.0006 0.0299 0.0206 0.0746 0.0073
|
||
38 Cl :fyyz 0.0030 -0.0239 0.0006 0.0299 0.0206 0.0746 0.0073
|
||
39 Cl :fzzz -0.0136 -0.0265 0.0000 -0.0301 0.0491 0.0228 0.0825
|
||
40 Cl :fxxz 0.0287 -0.6654 0.0094 0.2936 0.2471 2.1829 0.1246
|
||
41 Cl :fyyz 0.0287 -0.6654 -0.0094 0.2936 0.2471 2.1829 0.1246
|
||
42 Cl :fzzz -0.0496 -0.7844 0.0000 0.3926 0.6248 1.7255 0.6945
|
||
43 Cl :g500 0.0257 -0.0252 0.0083 0.0209 -0.0716 0.0098 0.0536
|
||
44 Cl :g500 0.0513 -0.0504 -0.0000 0.0418 -0.1431 0.0197 0.1072
|
||
45 Cl :g500 0.0648 -0.0653 0.0063 0.0071 -0.1116 -0.0282 0.1647
|
||
46 Cl :g500 0.0257 -0.0252 -0.0083 0.0209 -0.0716 0.0098 0.0536
|
||
47 Cl :g500 0.0648 -0.0653 -0.0063 0.0071 -0.1116 -0.0282 0.1647
|
||
48 Cl :g500 0.0484 -0.0322 0.0000 -0.0148 -0.0736 0.0184 0.0597
|
||
|
||
Orbital 15
|
||
11 H :dxx -0.0358
|
||
12 H :dyy 0.0358
|
||
28 Cl :dxx -0.4557
|
||
29 Cl :dyy 0.4557
|
||
31 Cl :dxx 0.7954
|
||
32 Cl :dyy -0.7954
|
||
34 Cl :dxx 0.5176
|
||
35 Cl :dyy -0.5176
|
||
40 Cl :fxxz 0.0433
|
||
41 Cl :fyyz -0.0433
|
||
43 Cl :g500 -0.1482
|
||
45 Cl :g500 -0.1474
|
||
46 Cl :g500 0.1482
|
||
47 Cl :g500 0.1474
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311
|
||
2 H :px -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427
|
||
3 H :px -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780
|
||
4 H :dxz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098
|
||
5 H :dxz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713
|
||
6 H :fxxx 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
|
||
7 H :fxyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
|
||
8 H :fxzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182
|
||
9 Cl :px 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317
|
||
10 Cl :px -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882
|
||
11 Cl :px 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545
|
||
12 Cl :px 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108
|
||
13 Cl :px 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296
|
||
14 Cl :dxz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377
|
||
15 Cl :dxz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807
|
||
16 Cl :dxz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979
|
||
17 Cl :fxxx -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
|
||
18 Cl :fxyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
|
||
19 Cl :fxzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005
|
||
20 Cl :fxxx -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
|
||
21 Cl :fxyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
|
||
22 Cl :fxzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527
|
||
23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
|
||
24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
|
||
25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 0.0398 2.2081 -0.6698 -1.1398
|
||
2 H :px 0.0000 -0.3824 -8.5101 2.5735 5.0831
|
||
3 H :px 0.0000 -2.6527 1.6025 -0.7008 2.4022
|
||
4 H :dxz -0.0000 0.0225 -0.0366 0.0013 -0.1518
|
||
5 H :dxz 0.0000 -0.8843 0.2815 -0.1220 2.9111
|
||
6 H :fxxx 0.0005 0.0048 0.8278 -0.2459 -0.4018
|
||
7 H :fxyy -0.0015 0.0048 0.8278 -0.2459 -0.4018
|
||
8 H :fxzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890
|
||
9 Cl :px 0.0000 0.0508 0.1718 1.0211 1.0163
|
||
10 Cl :px 0.0000 0.0762 0.9390 4.6643 3.3071
|
||
11 Cl :px -0.0000 -0.5415 -2.2297 -11.4337 -4.0229
|
||
12 Cl :px -0.0000 2.7235 6.3150 30.7861 1.8491
|
||
13 Cl :px -0.0000 0.2424 -0.8203 -2.6274 -1.1795
|
||
14 Cl :dxz -0.0000 0.2736 -0.4331 0.1679 0.5619
|
||
15 Cl :dxz 0.0000 -0.6275 0.7170 -0.3370 -0.0749
|
||
16 Cl :dxz -0.0000 -1.9644 0.1686 -0.1936 1.6166
|
||
17 Cl :fxxx 0.0217 0.0012 -0.0248 -0.1867 -0.0203
|
||
18 Cl :fxyy -0.0650 0.0012 -0.0248 -0.1867 -0.0203
|
||
19 Cl :fxzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242
|
||
20 Cl :fxxx -0.2168 -0.4107 -0.9698 -4.1637 -0.4478
|
||
21 Cl :fxyy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478
|
||
22 Cl :fxzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356
|
||
23 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461
|
||
24 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461
|
||
25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311
|
||
2 H :py -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427
|
||
3 H :py -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780
|
||
4 H :dyz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098
|
||
5 H :dyz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713
|
||
6 H :fxxy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
|
||
7 H :fyyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
|
||
8 H :fyzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182
|
||
9 Cl :py 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317
|
||
10 Cl :py -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882
|
||
11 Cl :py 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545
|
||
12 Cl :py 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108
|
||
13 Cl :py 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296
|
||
14 Cl :dyz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377
|
||
15 Cl :dyz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807
|
||
16 Cl :dyz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979
|
||
17 Cl :fxxy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
|
||
18 Cl :fyyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
|
||
19 Cl :fyzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005
|
||
20 Cl :fxxy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
|
||
21 Cl :fyyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
|
||
22 Cl :fyzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527
|
||
23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
|
||
24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
|
||
25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 0.0398 2.2081 -0.6698 -1.1398
|
||
2 H :py 0.0000 -0.3824 -8.5101 2.5735 5.0831
|
||
3 H :py 0.0000 -2.6527 1.6025 -0.7008 2.4022
|
||
4 H :dyz -0.0000 0.0225 -0.0366 0.0013 -0.1518
|
||
5 H :dyz 0.0000 -0.8843 0.2815 -0.1220 2.9111
|
||
6 H :fxxy -0.0015 0.0048 0.8278 -0.2459 -0.4018
|
||
7 H :fyyy 0.0005 0.0048 0.8278 -0.2459 -0.4018
|
||
8 H :fyzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890
|
||
9 Cl :py 0.0000 0.0508 0.1718 1.0211 1.0163
|
||
10 Cl :py 0.0000 0.0762 0.9390 4.6643 3.3071
|
||
11 Cl :py -0.0000 -0.5415 -2.2297 -11.4337 -4.0229
|
||
12 Cl :py -0.0000 2.7235 6.3150 30.7861 1.8491
|
||
13 Cl :py -0.0000 0.2424 -0.8203 -2.6274 -1.1795
|
||
14 Cl :dyz -0.0000 0.2736 -0.4331 0.1679 0.5619
|
||
15 Cl :dyz 0.0000 -0.6275 0.7170 -0.3370 -0.0749
|
||
16 Cl :dyz -0.0000 -1.9644 0.1686 -0.1936 1.6166
|
||
17 Cl :fxxy -0.0650 0.0012 -0.0248 -0.1867 -0.0203
|
||
18 Cl :fyyy 0.0217 0.0012 -0.0248 -0.1867 -0.0203
|
||
19 Cl :fyzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242
|
||
20 Cl :fxxy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478
|
||
21 Cl :fyyy -0.2168 -0.4107 -0.9698 -4.1637 -0.4478
|
||
22 Cl :fyzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356
|
||
23 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461
|
||
24 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461
|
||
25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0026 0.0106 -0.0225 -0.1509 0.0000 -0.0026 -0.0679
|
||
2 H :dxy -0.0052 -0.0717 0.1077 1.3750 0.0000 0.0084 0.2352
|
||
3 H :fxyz 0.0009 0.0032 -0.0248 0.0203 0.0000 -0.0108 -0.1098
|
||
4 Cl :dxy 0.1363 -0.9114 -0.1204 -0.1158 0.0000 -0.3724 0.0501
|
||
5 Cl :dxy 0.1040 1.5908 0.1961 0.1967 -0.0000 -2.4765 0.1669
|
||
6 Cl :dxy 0.9753 1.0352 0.0795 -0.3141 0.0000 -0.6117 -0.0149
|
||
7 Cl :fxyz 0.0012 -0.0026 0.0960 -0.0431 0.0000 0.0355 1.0741
|
||
8 Cl :fxyz -0.0188 0.0865 -0.9973 0.8055 -0.0000 -0.0154 -0.4951
|
||
9 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 -0.2887 0.4420 0.0162
|
||
10 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 0.2887 0.4420 0.0162
|
||
11 Cl :g500 -0.0126 -0.2947 -0.0299 -0.0404 0.0000 0.3427 -0.3112
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0297 0.1300 -1.2578
|
||
2 H :dxy -0.7366 0.6503 0.8637
|
||
3 H :fxyz -0.0685 1.2961 0.2181
|
||
4 Cl :dxy -0.0045 -0.2266 0.0460
|
||
5 Cl :dxy -0.3610 0.7103 -0.2318
|
||
6 Cl :dxy 0.1015 -0.0301 -0.1531
|
||
7 Cl :fxyz 0.5809 0.5049 -0.0616
|
||
8 Cl :fxyz -0.7140 0.3036 0.2872
|
||
9 Cl :g500 -0.0489 -0.0459 0.0233
|
||
10 Cl :g500 -0.0489 -0.0459 0.0233
|
||
11 Cl :g500 0.7645 -0.6075 -0.0221
|
||
|
||
Total CPU time used in SIRIUS : 1.52 seconds
|
||
Total wall time used in SIRIUS : 0.44 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.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 : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4259358647897784
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4259019126466796
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4270444354783081
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4271189883554030
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4270754525121561
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4270776895118047
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4270788695737338
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4270786632642967
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4270786133077991
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4270786222605238
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.427078622261
|
||
Final 2-norm of the CC vector function: 3.05515572D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0699338679
|
||
|
||
Total MP2 energy: -460.4259358648
|
||
|
||
Total CC2 energy: -460.4270786223
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5197159530 14.1421904780
|
||
2 0.5234144028 14.2428304160
|
||
3 0.5661252153 15.4050507432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.907362669228405
|
||
@@ 1 2 -459.903664219447649
|
||
@@ 1 3 -459.860953407005638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5740 %
|
||
|
||
Double Excitation Contribution : 2.4260 %
|
||
|
||
||T1||/||T2|| : 6.3420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.694996 |
|
||
| 3 3 | 1 2 | 285 | | -0.694996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047920 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197559
|
||
|
||
Printed all double excitations greater than 0.031151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5622 %
|
||
|
||
Double Excitation Contribution : 3.4378 %
|
||
|
||
||T1||/||T2|| : 5.2998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.911896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041865 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038829 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.049738 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038829 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.049738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9172
|
||
|
||
Printed all single excitations greater than 0.196532
|
||
|
||
Printed all double excitations greater than 0.037083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5400 %
|
||
|
||
Double Excitation Contribution : 2.4600 %
|
||
|
||
||T1||/||T2|| : 6.2969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.693395 |
|
||
| 3 3 | 2 2 | 286 | | 0.693395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.009182 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.007969 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013277 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.007684 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.008343 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008595 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008366 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011748 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008295 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008277 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.012852 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.007148 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.007926 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008667 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.006676 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.009182 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.007969 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013277 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.007684 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.008343 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008595 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008366 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011748 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008295 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008277 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.012852 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.007148 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.007926 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008667 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.006676 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.022666 |
|
||
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.006800 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014875 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.009351 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024852 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.013773 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.007702 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.018431 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.006361 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.011152 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.017503 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | 41855 | -0.006291 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.017503 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009336 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009336 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | 40713 | 0.006291 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.022666 |
|
||
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.006800 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014875 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.009351 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024852 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.013773 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.007702 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.018431 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.006361 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.011152 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.007776 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.024550 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.010245 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.009418 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.008787 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009340 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.010963 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.015312 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.007249 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009143 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008398 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009497 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | 0.006530 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.026723 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012387 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.013191 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016153 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007446 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009099 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.013386 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.018285 |
|
||
| 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | 0.006914 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018766 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.007776 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.024550 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.010245 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.009418 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.026723 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012387 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.013191 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016153 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.008787 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009340 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.010963 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.015312 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.007249 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009143 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008398 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009497 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | -0.006530 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018766 |
|
||
| 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | -0.006914 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007446 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009099 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.013386 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.018285 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014106 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007875 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.007913 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009160 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014106 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007875 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.007913 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009160 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.012716 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.008880 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.008880 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.012716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
Printed all double excitations greater than 0.006274
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4808459397 13.0844836121
|
||
2 0.4884713192 13.2919807436
|
||
3 0.5074738465 13.8090658148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.946232682520019
|
||
@@ 1 2 -459.938607303013896
|
||
@@ 1 3 -459.919604775717062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2268 % / 0.5194 %
|
||
|
||
||T1||/||T2|| : 11.5328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.667289 |
|
||
| 1 1 | 2 5 | 174 | | 0.291859 |
|
||
| 1 1 | 3 5 | 175 | | 0.278166 |
|
||
| 1 1 | 4 5 | 176 | | 0.302132 |
|
||
| 2 2 | 1 2 | 239 | | -0.274707 |
|
||
| 2 2 | 2 2 | 240 | | 0.251640 |
|
||
| 3 3 | 1 2 | 285 | | -0.274707 |
|
||
| 3 3 | 2 2 | 286 | | 0.251640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004827 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.008156 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.003767 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.007398 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.012887 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010661 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008209 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.004289 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.003894 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.003525 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006775 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.004590 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.003565 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005618 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004037 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.005650 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005170 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004772 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006936 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009358 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007799 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.006180 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.006613 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003690 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.003677 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005947 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.003811 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007833 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.014255 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004432 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005158 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003813 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006436 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004581 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005401 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006672 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.012546 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016993 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003884 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008741 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007581 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007759 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.006955 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005005 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004641 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005111 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.003469 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003595 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004222 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.006334 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004488 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003947 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003646 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007833 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.014255 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004432 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005158 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003813 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006436 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004581 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005401 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006672 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.012546 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016993 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003884 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008741 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007581 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007759 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.006955 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005005 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004641 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005111 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003469 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003595 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.004222 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.006334 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004488 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003947 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003646 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.004529 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.004757 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.011830 |
|
||
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004036 |
|
||
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004036 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.004529 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.004757 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003564 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003832 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | -0.004442 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005134 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004675 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003537 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.004165 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | 0.004442 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.004675 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.004222 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.004165 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005895 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.003834 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005895 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.003834 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.003615 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.003615 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003564 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003832 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | 0.004442 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.004675 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.004222 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.004165 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | 0.004442 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005134 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004675 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003537 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.004165 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005895 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.003834 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005895 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.003834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.003455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2635 % / 0.4032 %
|
||
|
||
||T1||/||T2|| : 12.2067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.203393 |
|
||
| 1 1 | 3 5 | 175 | | 0.203628 |
|
||
| 2 2 | 1 2 | 239 | | 0.633183 |
|
||
| 3 3 | 1 2 | 285 | | 0.633183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2000 % / 0.5891 %
|
||
|
||
||T1||/||T2|| : 11.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.698273 |
|
||
| 3 3 | 1 2 | 285 | | 0.698273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3541214282 9.6361342386
|
||
2 0.4359443496 11.8626491900
|
||
3 0.4852220434 13.2035634513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.072957194103424
|
||
@@ 2 2 -459.991134272703221
|
||
@@ 2 3 -459.941856578814964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8357 %
|
||
|
||
Double Excitation Contribution : 3.1643 %
|
||
|
||
||T1||/||T2|| : 5.5320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.940608 |
|
||
| 1 2 | 4 2 | 162 | | 0.224529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.066906 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196810
|
||
|
||
Printed all double excitations greater than 0.035577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2214 %
|
||
|
||
Double Excitation Contribution : 2.7786 %
|
||
|
||
||T1||/||T2|| : 5.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.199070 |
|
||
| 1 2 | 2 2 | 160 | | 0.584479 |
|
||
| 1 2 | 3 2 | 161 | | 0.726463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.042442 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.033767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.197202
|
||
|
||
Printed all double excitations greater than 0.033338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8922 %
|
||
|
||
Double Excitation Contribution : 3.1078 %
|
||
|
||
||T1||/||T2|| : 5.5836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.763035 |
|
||
| 1 2 | 3 2 | 161 | | -0.606765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046366 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.048295 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042136 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.056016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196868
|
||
|
||
Printed all double excitations greater than 0.035258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3379905174 9.1971898274
|
||
2 0.4046376082 11.0107494238
|
||
3 0.4769347703 12.9780552767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.089088104894699
|
||
@@ 2 2 -460.022441014013907
|
||
@@ 2 3 -459.950143851996927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.6664 %
|
||
|
||
||T1||/||T2|| : 10.4295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.897346 |
|
||
| 1 2 | 2 2 | 160 | | 0.242004 |
|
||
| 1 2 | 4 2 | 162 | | 0.293621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.028410 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020337 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.023986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1878 % / 0.5376 %
|
||
|
||
||T1||/||T2|| : 11.6985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.335678 |
|
||
| 1 2 | 2 2 | 160 | | 0.483084 |
|
||
| 1 2 | 3 2 | 161 | | 0.761635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004014 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004032 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.003568 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.003918 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004159 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004592 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003641 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006169 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005530 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009387 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004917 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003421 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005381 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.003816 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004987 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.005608 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.003671 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.008388 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.006565 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004208 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.006314 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.003602 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.004778 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006641 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009527 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004289 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.003738 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005076 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.010771 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010070 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005350 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.003419 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005721 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004494 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004600 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012402 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006837 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006027 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003951 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004116 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.006884 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.004061 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005163 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.003728 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.003575 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005660 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.003491 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.003566 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004637 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004165 |
|
||
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004165 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004084 |
|
||
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.003484 |
|
||
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003573 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005832 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005907 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006870 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.003956 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005824 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.013090 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006374 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006348 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.010129 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.013505 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005940 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006947 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005746 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006234 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.008201 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.005204 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005560 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.008483 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004033 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007353 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004178 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004716 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006199 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013335 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004177 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004785 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007519 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003951 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.005913 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004160 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.007403 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006271 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.011718 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004465 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.003618 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006400 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005064 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003858 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004360 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | 0.003648 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004697 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.003811 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.010971 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.003455 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.003960 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.004723 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004251 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004615 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004754 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004436 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006225 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003787 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004692 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.005913 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004160 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.007403 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006271 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.011718 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.003618 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006400 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.003956 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005824 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005660 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004157 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.003491 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004495 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004178 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004465 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004993 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003476 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003465 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003637 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003951 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.003994 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005422 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004386 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004305 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.003770 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.003407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2481 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 10.3098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.813254 |
|
||
| 1 2 | 3 2 | 161 | | -0.548542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021403 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023980 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3541214282 9.6361342386
|
||
2 0.4359443496 11.8626491900
|
||
3 0.4852220434 13.2035634513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.072957194103367
|
||
@@ 3 2 -459.991134272703164
|
||
@@ 3 3 -459.941856578814964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8357 %
|
||
|
||
Double Excitation Contribution : 3.1643 %
|
||
|
||
||T1||/||T2|| : 5.5320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.940608 |
|
||
| 1 3 | 4 2 | 184 | | 0.224529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.066906 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196810
|
||
|
||
Printed all double excitations greater than 0.035577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2214 %
|
||
|
||
Double Excitation Contribution : 2.7786 %
|
||
|
||
||T1||/||T2|| : 5.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.199070 |
|
||
| 1 3 | 2 2 | 182 | | 0.584479 |
|
||
| 1 3 | 3 2 | 183 | | 0.726463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.033767 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.042442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.197202
|
||
|
||
Printed all double excitations greater than 0.033338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8922 %
|
||
|
||
Double Excitation Contribution : 3.1078 %
|
||
|
||
||T1||/||T2|| : 5.5836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.763035 |
|
||
| 1 3 | 3 2 | 183 | | -0.606765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046366 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.056016 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042136 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.048295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196868
|
||
|
||
Printed all double excitations greater than 0.035258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3379905174 9.1971898274
|
||
2 0.4046376082 11.0107494238
|
||
3 0.4769347703 12.9780552767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.089088104894699
|
||
@@ 3 2 -460.022441014013850
|
||
@@ 3 3 -459.950143851996870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.6664 %
|
||
|
||
||T1||/||T2|| : 10.4295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.897346 |
|
||
| 1 3 | 2 2 | 182 | | 0.242004 |
|
||
| 1 3 | 4 2 | 184 | | 0.293621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.028410 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.023986 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1878 % / 0.5376 %
|
||
|
||
||T1||/||T2|| : 11.6985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.335678 |
|
||
| 1 3 | 2 2 | 182 | | 0.483084 |
|
||
| 1 3 | 3 2 | 183 | | 0.761635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004014 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004032 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.003568 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.003918 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.005913 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004160 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.007403 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006271 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.011718 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.003618 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006400 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.003956 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005824 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004159 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004592 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003641 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006169 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005530 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009387 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004917 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003421 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005381 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004157 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004495 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.003816 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004987 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.013090 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006374 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006348 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009527 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004289 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005076 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.010971 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.003455 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.003960 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.004723 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.008483 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004033 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007353 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004178 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004716 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.010771 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010070 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005350 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.003419 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005721 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004494 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004600 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.003618 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006400 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004251 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004615 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.003566 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004637 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004165 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004754 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004436 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006225 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003787 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004692 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006870 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.005608 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.003671 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.008388 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.006565 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004208 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.003728 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.003575 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.013505 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006947 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006234 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.006314 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.003602 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.004778 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.008201 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.005204 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005560 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013335 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007519 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003951 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012402 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006837 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006027 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003951 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004116 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.006884 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.004061 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005163 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.005913 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004160 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.007403 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006271 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.011718 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004465 |
|
||
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003858 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | 0.003648 |
|
||
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004165 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004084 |
|
||
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.003484 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004697 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.003811 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005832 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.003956 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005824 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004178 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004465 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003951 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.010129 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006641 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006199 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005660 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005422 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005064 |
|
||
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003573 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004177 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.003491 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004386 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004993 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003465 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005660 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.003491 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004305 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005940 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003476 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004360 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005907 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.003770 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005746 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.003738 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004785 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003637 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003951 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.003994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.003407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2481 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 10.3098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.813254 |
|
||
| 1 3 | 3 2 | 183 | | -0.548542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023980 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028507 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5197159493 14.1421903752
|
||
2 0.5233232108 14.2403489558
|
||
3 0.5621389433 15.2965787661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.907362673006389
|
||
@@ 4 2 -459.903755411433224
|
||
@@ 4 3 -459.864939678937446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0646 %
|
||
|
||
Double Excitation Contribution : 2.9354 %
|
||
|
||
||T1||/||T2|| : 5.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693177 |
|
||
| 3 2 | 1 2 | 79 | | 0.693182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050708 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044879 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044879 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197043
|
||
|
||
Printed all double excitations greater than 0.034266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2135 %
|
||
|
||
Double Excitation Contribution : 2.7865 %
|
||
|
||
||T1||/||T2|| : 5.9065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693334 |
|
||
| 3 2 | 1 2 | 79 | | -0.693332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042344 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042344 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042344 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197194
|
||
|
||
Printed all double excitations greater than 0.033386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5184 %
|
||
|
||
Double Excitation Contribution : 2.4816 %
|
||
|
||
||T1||/||T2|| : 6.2687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692374 |
|
||
| 3 2 | 2 2 | 80 | | -0.692363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007526 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007526 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010230 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009414 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010230 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009414 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008822 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009425 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.010883 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.026839 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.007331 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012451 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026839 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012452 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008354 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013189 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006508 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016087 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.013190 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016087 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026839 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.013190 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012452 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016087 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008822 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008356 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009425 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.010882 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.026839 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013191 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.007332 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006509 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012452 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016087 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013319 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007632 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007631 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013319 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007631 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013319 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013319 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007632 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.009132 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008134 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.008056 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.007884 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007832 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008523 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009132 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006597 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.008222 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011611 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012702 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016294 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010407 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007724 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012691 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007117 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011404 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014066 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007869 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.007884 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.024394 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008065 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010564 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011874 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012691 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008465 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008599 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008348 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007201 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014064 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007869 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.007885 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.009132 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009031 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.007906 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013110 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014065 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007573 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007869 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015508 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008065 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010212 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012691 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010810 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009037 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.006837 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012691 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008134 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.008057 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007885 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007832 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008522 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009132 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006597 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010564 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011874 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012691 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008465 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.008223 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011611 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012701 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010810 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009037 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.006838 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012691 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012691 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011404 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015508 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008066 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008599 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008348 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007117 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009031 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.007906 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013110 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014065 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007573 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007869 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010211 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012691 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.024394 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008066 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016294 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010407 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007725 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197503
|
||
|
||
Printed all double excitations greater than 0.006301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5074737772 13.8090639292
|
||
2 0.5244664083 14.2714569415
|
||
3 0.5362438194 14.5919366001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.919604845010895
|
||
@@ 4 2 -459.902612213959230
|
||
@@ 4 3 -459.890834802852567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2000 % / 0.5891 %
|
||
|
||
||T1||/||T2|| : 11.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698272 |
|
||
| 3 2 | 1 2 | 79 | | 0.698273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019647 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2076 % / 0.6964 %
|
||
|
||
||T1||/||T2|| : 10.4698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.700023 |
|
||
| 3 2 | 1 2 | 79 | | 0.700024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024363 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.4647 %
|
||
|
||
||T1||/||T2|| : 12.7933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693859 |
|
||
| 3 2 | 2 2 | 80 | | 0.693851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003643 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003643 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005032 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004599 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005033 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004599 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003497 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004099 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007455 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004451 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005087 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012521 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006048 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004513 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004701 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003601 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005715 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007318 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005087 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012521 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003601 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005715 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006049 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007318 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003497 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004099 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007455 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004513 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004702 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004451 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003502 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005031 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003614 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004869 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003613 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003815 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006607 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003776 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004869 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006820 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006607 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003502 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004676 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003776 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005032 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006848 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.003899 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005377 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.003836 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003882 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003843 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004038 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004166 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | 0.003291 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004515 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003211 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.003905 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004399 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005498 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003898 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006056 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006346 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005140 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003858 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003213 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004335 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012015 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003318 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003774 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005467 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004372 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003686 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004254 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003221 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003218 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004120 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003566 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006310 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003414 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004355 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003873 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006364 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006068 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006953 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003673 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003913 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007475 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003331 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004240 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004113 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004963 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006287 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004924 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003656 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006847 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.003899 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005376 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.003835 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003881 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003843 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004038 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004166 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | -0.003291 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004516 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003212 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003774 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005467 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004373 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.003904 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004399 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005498 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003899 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006056 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004924 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003657 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004335 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006311 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007477 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003330 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003686 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003221 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003219 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004120 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003213 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004354 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003873 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006365 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006068 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006953 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003673 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003913 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004963 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006288 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012017 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003318 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004239 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006345 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004113 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003414 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005140 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003858 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.003117
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4270786222605238
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4364172440908192
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4407462400271811
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4406994885364384
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4406747542746530
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4406827827027087
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4406823668482502
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4406822179356027
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4406822941220412
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4406822828119061
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4406822789349576
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.440682278935
|
||
Final 2-norm of the CC vector function: 1.98398101D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0699338679
|
||
|
||
Total RSTAR energy: -460.4270786223
|
||
|
||
Total CCSD energy: -460.4406822789
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.5166997059 14.0601142173
|
||
2 0.5198350341 14.1454308389
|
||
3 0.5612095603 15.2712889680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.923982573076273
|
||
@@ 1 2 -459.920847244827883
|
||
@@ 1 3 -459.879472718621003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7339 %
|
||
|
||
Double Excitation Contribution : 3.2661 %
|
||
|
||
||T1||/||T2|| : 5.4422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.691657 |
|
||
| 3 3 | 1 2 | 285 | | -0.691657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053625 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196707
|
||
|
||
Printed all double excitations greater than 0.036145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4229 %
|
||
|
||
Double Excitation Contribution : 4.5771 %
|
||
|
||
||T1||/||T2|| : 4.5660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.904317 |
|
||
| 1 1 | 4 5 | 176 | | 0.203869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.047206 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.048236 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.048236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5223 %
|
||
|
||
Double Excitation Contribution : 3.4777 %
|
||
|
||
||T1||/||T2|| : 5.2683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.689483 |
|
||
| 3 3 | 2 2 | 286 | | 0.689483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.011632 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.010079 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.017021 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009041 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.009109 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.007510 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008806 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011843 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008845 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.007682 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014271 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.007833 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010495 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009039 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.007819 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.011632 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.010079 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.017021 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009041 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.009109 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.007510 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008806 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011843 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008845 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.007682 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014271 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.007833 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010495 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009039 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.007819 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.028121 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015314 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.009107 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.028000 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.016087 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009466 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.022709 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012032 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019533 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019533 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009544 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009544 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.028121 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015314 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.009107 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.028000 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.016087 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009466 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.022709 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012032 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008126 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.029110 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012853 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008822 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.012286 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009413 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.008641 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010917 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.010983 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.015080 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016784 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009145 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011157 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010434 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.010243 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008287 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.030915 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015809 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015688 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019431 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009120 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.008190 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010231 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015248 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022149 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022117 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008126 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.029110 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012853 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008822 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.012286 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009413 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.030915 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015809 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015688 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019431 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.008641 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010917 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.010983 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.015080 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016784 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009145 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011157 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010434 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.010243 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008287 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022117 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009120 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.008190 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010231 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015248 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022149 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.019967 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011882 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012361 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012897 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.019967 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011882 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012361 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012897 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008321 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017281 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008614 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008614 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012204 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012204 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008321 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196492
|
||
|
||
Printed all double excitations greater than 0.007459
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.4773171396 12.9884600747
|
||
2 0.4866919723 13.2435622512
|
||
3 0.5053714068 13.7518555205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.963365139371660
|
||
@@ 1 2 -459.953990306597802
|
||
@@ 1 3 -459.935310872086120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2325 % / 0.7724 %
|
||
|
||
||T1||/||T2|| : 9.9253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.687429 |
|
||
| 1 1 | 2 5 | 174 | | 0.298443 |
|
||
| 1 1 | 3 5 | 175 | | 0.304618 |
|
||
| 1 1 | 4 5 | 176 | | 0.320704 |
|
||
| 2 2 | 1 2 | 239 | | -0.200565 |
|
||
| 2 2 | 2 2 | 240 | | 0.261668 |
|
||
| 3 3 | 1 2 | 285 | | -0.200565 |
|
||
| 3 3 | 2 2 | 286 | | 0.261668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004583 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.008923 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.008222 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.014854 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010340 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010360 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005235 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004912 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004359 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006957 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005887 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.007239 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.005769 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004097 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.007929 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004592 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006583 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005641 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007274 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010954 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008517 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.006873 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008199 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004027 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004540 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004590 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007274 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004430 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.006936 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.015478 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004884 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006842 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007987 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004678 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007093 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004036 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008932 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013586 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017110 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011722 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007737 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008562 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.006934 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005289 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004391 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005331 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005570 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004635 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.006889 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004428 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.006936 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.015478 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004884 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006842 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007987 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004678 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007093 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004036 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008932 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013586 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017110 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011722 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007737 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008562 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.006934 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005289 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004391 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005331 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005570 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.004635 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.006889 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004428 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.005962 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009747 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.005962 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004211 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004542 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007158 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004132 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004679 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.005595 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.004730 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004826 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006008 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004126 |
|
||
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004156 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005212 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.004558 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.005595 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.004635 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.004558 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009394 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004214 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004174 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004638 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005407 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009394 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004174 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004638 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005407 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.004194 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.004194 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004211 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004542 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.005595 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.004635 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.004558 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007158 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004132 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004679 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.005595 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.004730 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004826 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006008 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004126 |
|
||
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004156 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005212 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.004558 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009394 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005407 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004174 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004638 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009394 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004214 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004174 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004638 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.004010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2904 % / 0.5038 %
|
||
|
||
||T1||/||T2|| : 11.1763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.656025 |
|
||
| 3 3 | 1 2 | 285 | | 0.656025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.030959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9283
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1824 % / 0.7828 %
|
||
|
||
||T1||/||T2|| : 10.1295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.697162 |
|
||
| 3 3 | 1 2 | 285 | | 0.697162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199032
|
||
|
||
|
||
Printed all double excitations greater than 0.019649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3531551600 9.6098407437
|
||
2 0.4323420949 11.7646268545
|
||
3 0.4829088405 13.1406179973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.087527118963180
|
||
@@ 2 2 -460.008340184033955
|
||
@@ 2 3 -459.957773438433037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1408 %
|
||
|
||
Double Excitation Contribution : 3.8592 %
|
||
|
||
||T1||/||T2|| : 4.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.932081 |
|
||
| 1 2 | 4 2 | 162 | | 0.232292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.069126 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.050649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
Printed all double excitations greater than 0.039290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2235 %
|
||
|
||
Double Excitation Contribution : 3.7765 %
|
||
|
||
||T1||/||T2|| : 5.0477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.214217 |
|
||
| 1 2 | 2 2 | 160 | | 0.563901 |
|
||
| 1 2 | 3 2 | 161 | | 0.730813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.051512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0491 %
|
||
|
||
Double Excitation Contribution : 3.9509 %
|
||
|
||
||T1||/||T2|| : 4.9306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.769056 |
|
||
| 1 2 | 3 2 | 161 | | -0.590671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.047293 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052620 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044551 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.061003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3367324580 9.1629562900
|
||
2 0.4020041346 10.9390889601
|
||
3 0.4750198157 12.9259467132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.103949820955620
|
||
@@ 2 2 -460.038678144353412
|
||
@@ 2 3 -459.965662463204410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2182 % / 0.8378 %
|
||
|
||
||T1||/||T2|| : 9.6801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.888830 |
|
||
| 1 2 | 2 2 | 160 | | 0.252259 |
|
||
| 1 2 | 4 2 | 162 | | 0.301178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.029996 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.023508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 0.7309 %
|
||
|
||
||T1||/||T2|| : 10.4312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.349079 |
|
||
| 1 2 | 2 2 | 160 | | 0.470274 |
|
||
| 1 2 | 3 2 | 161 | | 0.763500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005178 |
|
||
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003892 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004932 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004280 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004057 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004504 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004182 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004311 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.003977 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004621 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006921 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005014 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010675 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004226 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006677 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004170 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006628 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004319 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004027 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006124 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.005317 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004056 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.008389 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.006744 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004329 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.007418 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005937 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.005743 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009402 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004317 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005180 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.010190 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.009109 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006245 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004570 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007754 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004815 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004538 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005780 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.015377 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008467 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007022 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005607 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005340 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.006659 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005415 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003861 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004199 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006670 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005546 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004739 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004149 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006119 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006007 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007042 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005057 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007633 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.013728 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006018 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007230 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009829 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014206 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005571 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007017 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005675 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006924 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.008729 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.005826 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006100 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.010418 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009782 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006075 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005787 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004307 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005680 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015250 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004190 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004269 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008375 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005607 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006347 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.003981 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008457 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006022 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013759 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006101 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004310 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007985 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004747 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004437 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004730 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.003915 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.012102 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004428 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005264 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004486 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004585 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004612 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004700 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006033 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003921 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005596 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006347 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.003981 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008457 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006022 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013759 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004310 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007985 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005057 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007633 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006670 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004807 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005054 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.003922 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006075 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006101 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004307 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004570 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005541 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004354 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004347 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005607 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004618 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006149 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004386 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004943 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004804 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004287 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.003817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2269 % / 0.8771 %
|
||
|
||
||T1||/||T2|| : 9.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.816462 |
|
||
| 1 2 | 3 2 | 161 | | -0.540458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021038 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024959 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021015
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3531551600 9.6098407437
|
||
2 0.4323420949 11.7646268545
|
||
3 0.4829088405 13.1406179973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.087527118962669
|
||
@@ 3 2 -460.008340184033386
|
||
@@ 3 3 -459.957773438432469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1408 %
|
||
|
||
Double Excitation Contribution : 3.8592 %
|
||
|
||
||T1||/||T2|| : 4.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.932081 |
|
||
| 1 3 | 4 2 | 184 | | 0.232292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.069126 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.050649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
Printed all double excitations greater than 0.039290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2235 %
|
||
|
||
Double Excitation Contribution : 3.7765 %
|
||
|
||
||T1||/||T2|| : 5.0477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.214217 |
|
||
| 1 3 | 2 2 | 182 | | 0.563901 |
|
||
| 1 3 | 3 2 | 183 | | 0.730813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.051512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0491 %
|
||
|
||
Double Excitation Contribution : 3.9509 %
|
||
|
||
||T1||/||T2|| : 4.9306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.769056 |
|
||
| 1 3 | 3 2 | 183 | | -0.590671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.047293 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.061003 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044551 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3367324580 9.1629562901
|
||
2 0.4020041346 10.9390889601
|
||
3 0.4750198157 12.9259467132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.103949820954995
|
||
@@ 3 2 -460.038678144352843
|
||
@@ 3 3 -459.965662463203842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2182 % / 0.8378 %
|
||
|
||
||T1||/||T2|| : 9.6801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.888830 |
|
||
| 1 3 | 2 2 | 182 | | 0.252259 |
|
||
| 1 3 | 4 2 | 184 | | 0.301178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.029996 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.023508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 0.7309 %
|
||
|
||
||T1||/||T2|| : 10.4312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.349079 |
|
||
| 1 3 | 2 2 | 182 | | 0.470274 |
|
||
| 1 3 | 3 2 | 183 | | 0.763500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005178 |
|
||
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003892 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004932 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004280 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004057 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004504 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004182 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006347 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.003981 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008457 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006022 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013759 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004310 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007985 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005057 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007633 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004311 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004621 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.003977 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006921 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005014 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010675 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004226 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006677 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004170 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006628 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004807 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005054 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.003922 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004319 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004027 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006124 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.013728 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006018 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007230 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009402 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004317 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005180 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.012102 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004428 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005264 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.010418 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009782 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006075 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005787 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004307 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.010190 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.009109 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006245 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004570 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007754 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004815 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004538 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005780 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004310 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007985 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004486 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004585 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005546 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004739 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004612 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004700 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006033 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003921 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005596 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007042 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.005317 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004056 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.008389 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.006744 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004329 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004199 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014206 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007017 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006924 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.007418 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005937 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.008729 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.005826 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006100 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015250 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008375 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005607 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.015377 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008467 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007022 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005607 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005340 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.006659 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005415 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003861 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006347 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.003981 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008457 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006022 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013759 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006101 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004149 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004730 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006119 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005057 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007633 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.003915 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006075 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006101 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004307 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004570 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005607 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009829 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.005743 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005680 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006670 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006149 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004747 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004386 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004190 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004943 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005541 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006670 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004804 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005571 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004354 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004437 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006007 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004287 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005675 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004269 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004347 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005607 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.003817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2269 % / 0.8771 %
|
||
|
||
||T1||/||T2|| : 9.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.816462 |
|
||
| 1 3 | 3 2 | 183 | | -0.540458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024959 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030930 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021015
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5166995919 14.0601111152
|
||
2 0.5202911404 14.1578421224
|
||
3 0.5561653153 15.1340280776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.923982687077853
|
||
@@ 4 2 -459.920391138536274
|
||
@@ 4 3 -459.884516963683211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1015 %
|
||
|
||
Double Excitation Contribution : 3.8985 %
|
||
|
||
||T1||/||T2|| : 4.9650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689392 |
|
||
| 3 2 | 1 2 | 79 | | 0.689392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058243 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048657 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048657 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
Printed all double excitations greater than 0.039489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3011 %
|
||
|
||
Double Excitation Contribution : 3.6989 %
|
||
|
||
||T1||/||T2|| : 5.1024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689729 |
|
||
| 3 2 | 1 2 | 79 | | -0.689729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045930 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045930 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045930 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
Printed all double excitations greater than 0.038465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3312 %
|
||
|
||
Double Excitation Contribution : 3.6688 %
|
||
|
||
||T1||/||T2|| : 5.1241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.687658 |
|
||
| 3 2 | 2 2 | 80 | | -0.687659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009589 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010947 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009589 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010947 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008271 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.010859 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011142 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.014740 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032033 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009224 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016179 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032033 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016179 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.010565 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017191 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008279 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019597 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017191 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019597 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032033 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017191 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016179 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019597 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008271 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.010859 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.010565 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011142 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.014740 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032033 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017191 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009224 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008279 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016179 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019597 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007755 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009406 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015294 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007755 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007755 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009406 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009406 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007755 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009406 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015294 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015294 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015294 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012294 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.007847 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012752 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010409 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008500 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012294 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.007737 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.009059 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012018 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014283 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017424 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010476 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008015 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017905 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012884 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020381 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012026 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012752 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008881 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032061 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014290 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014250 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017905 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012301 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008427 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008974 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008012 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020381 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012026 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012752 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012294 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011561 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.010511 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017186 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020381 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008990 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012026 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016253 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010246 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017905 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009157 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017905 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008881 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.007847 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012752 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010409 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008500 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012294 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.007737 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014290 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014250 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017905 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012301 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.009059 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012018 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014283 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009157 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017905 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017905 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012884 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016253 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008427 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008974 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011561 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.010511 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017186 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020381 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008990 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012026 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010246 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017905 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032061 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017424 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010476 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008015 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196297
|
||
|
||
Printed all double excitations greater than 0.007662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.5053706292 13.7518343595
|
||
2 0.5208358119 14.1726633873
|
||
3 0.5320521905 14.4778765753
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.935311649738424
|
||
@@ 4 2 -459.919846467056402
|
||
@@ 4 3 -459.908630088438827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1824 % / 0.7828 %
|
||
|
||
||T1||/||T2|| : 10.1294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697162 |
|
||
| 3 2 | 1 2 | 79 | | 0.697162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021866 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199032
|
||
|
||
|
||
Printed all double excitations greater than 0.019649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.9548 %
|
||
|
||
||T1||/||T2|| : 9.2804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698708 |
|
||
| 3 2 | 1 2 | 79 | | 0.698708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.028047 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.028047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1394 % / 0.6883 %
|
||
|
||
||T1||/||T2|| : 10.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692828 |
|
||
| 3 2 | 2 2 | 80 | | 0.692828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003738 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003738 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005283 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005582 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005283 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005582 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004348 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004738 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003836 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008071 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005437 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004783 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016110 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008215 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004846 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005373 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003737 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008073 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009368 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004783 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016110 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003737 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008073 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008215 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009368 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004348 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004738 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003836 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008071 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004846 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005373 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005437 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005494 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005016 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004105 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004802 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003860 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004811 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004105 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004802 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003860 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007912 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004098 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005016 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006522 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007912 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005009 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004098 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005494 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.003913 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006699 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005340 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006590 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005208 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003668 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004355 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006251 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003862 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.004574 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004018 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005961 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003869 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007162 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006285 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005360 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004539 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015639 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004921 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006557 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005949 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004198 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003928 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004456 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004724 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004209 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005248 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005870 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005350 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008689 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006188 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010554 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004560 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006037 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008355 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004375 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005220 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009142 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004590 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003830 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.003913 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006699 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005340 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006590 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005208 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003668 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004355 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006251 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003862 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004921 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006557 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005949 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004198 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.004574 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004018 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005961 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003869 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007162 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004590 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003830 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004539 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005248 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008355 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003928 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004456 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004724 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005870 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005350 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008689 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006188 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010554 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004560 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006037 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005220 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009142 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015639 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004375 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006285 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005360 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.003639
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4406822789349576
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4510405593988480
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4514058871743600
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4515575272786805
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4515610497791727
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4515573009070977
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4515576179909999
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4515576902869043
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4515576765845708
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4515576777386059
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.451557677739
|
||
Final 2-norm of the CC vector function: 1.67787837D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0699338679
|
||
|
||
Total RSTAR energy: -460.4406822789
|
||
|
||
Total CC3 energy: -460.4515576777
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.561210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5144580241 13.9991149540
|
||
2 0.5170339198 14.0692086411
|
||
3 0.5601712969 15.2430363834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.937099653626092
|
||
@@ 1 2 -459.934523757944760
|
||
@@ 1 3 -459.891386380837332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1057 %
|
||
|
||
Double Excitation Contribution : 3.8943 %
|
||
|
||
||T1||/||T2|| : 4.9677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689424 |
|
||
| 3 3 | 1 2 | 285 | | -0.689424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060346 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196067
|
||
|
||
Printed all double excitations greater than 0.039468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2170 %
|
||
|
||
Double Excitation Contribution : 5.7830 %
|
||
|
||
||T1||/||T2|| : 4.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.901157 |
|
||
| 1 1 | 4 5 | 176 | | 0.201174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055070 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059452 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
Printed all single excitations greater than 0.194131
|
||
|
||
Printed all double excitations greater than 0.048096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0206 %
|
||
|
||
Double Excitation Contribution : 3.9794 %
|
||
|
||
||T1||/||T2|| : 4.9122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.687783 |
|
||
| 3 3 | 2 2 | 286 | | 0.687783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012872 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011188 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.018506 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009541 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.010243 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008507 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009289 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008438 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013164 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009282 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008981 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.015640 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008249 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.011328 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009720 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008241 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012872 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011188 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.018506 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009541 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.010243 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008507 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009289 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008438 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013164 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009282 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008981 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.015640 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008249 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.011328 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009720 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008241 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.031855 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015667 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010009 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.030241 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.017043 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009735 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.023390 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012285 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023278 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023278 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010402 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010402 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.031855 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015667 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010009 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.030241 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.017043 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009735 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.023390 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012285 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008151 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031379 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013291 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009187 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.013378 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010226 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009338 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011886 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.012203 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.016175 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017948 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009663 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011502 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.011824 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011327 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008727 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033439 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016501 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017402 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020180 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.008529 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011250 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.009381 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.011136 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016100 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.023161 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022950 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008151 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031379 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013291 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009187 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.013378 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010226 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033439 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016501 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017402 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020180 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009338 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011886 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.012203 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.016175 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017948 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009663 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011502 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.011824 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011327 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008727 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022950 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.008529 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011250 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.009381 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.011136 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016100 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.023161 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021513 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012441 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013833 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013286 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021513 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012441 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013833 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013286 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008434 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017898 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009900 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009900 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012650 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012650 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008434 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.007979
|
||
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= 0.560171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514458 13.999128
|
||
2 0.517034 14.069217
|
||
3 0.560172 15.243060
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.891385522958842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1057 %
|
||
|
||
Double Excitation Contribution : 3.8943 %
|
||
|
||
||T1||/||T2|| : 4.9677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689424 |
|
||
| 3 3 | 1 2 | 285 | | -0.689424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060346 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196067
|
||
|
||
Printed all double excitations greater than 0.039468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2170 %
|
||
|
||
Double Excitation Contribution : 5.7830 %
|
||
|
||
||T1||/||T2|| : 4.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.901157 |
|
||
| 1 1 | 4 5 | 176 | | 0.201174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055070 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059452 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
Printed all single excitations greater than 0.194131
|
||
|
||
Printed all double excitations greater than 0.048096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0206 %
|
||
|
||
Double Excitation Contribution : 3.9794 %
|
||
|
||
||T1||/||T2|| : 4.9122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | -0.687783 |
|
||
| 3 3 | 2 2 | 286 | | 0.687783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012872 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011188 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.018506 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009541 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.010243 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008507 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009289 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008438 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013164 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009282 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008981 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.015640 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008249 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.011328 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009720 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008241 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012872 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011188 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.018506 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009541 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.010243 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008507 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009289 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008438 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013164 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009282 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008981 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.015640 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008249 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.011328 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009720 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008241 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.031855 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015667 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010009 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.030241 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.017043 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009735 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.023390 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012285 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023278 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023278 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010402 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010402 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.031855 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015667 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010009 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.030241 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.017043 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009735 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.023390 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012285 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008151 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031379 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013291 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009187 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.013378 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010226 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009338 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011886 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.012203 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.016175 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017948 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009663 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011502 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.011824 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011327 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008727 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033439 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016501 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017402 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020180 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.008529 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011250 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.009381 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.011136 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016100 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.023161 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022950 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008151 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031379 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013291 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009187 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.013378 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010226 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033439 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016501 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017402 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020180 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009338 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011886 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.012203 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.016175 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017948 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009663 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011502 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.011824 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011327 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008727 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022950 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.008529 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011250 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.009381 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.011136 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016100 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.023161 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021513 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012441 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013833 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013286 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021513 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012441 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013833 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013286 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008434 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017898 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009900 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009900 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012650 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012650 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008434 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.007979
|
||
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= 0.517034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514512 14.000595
|
||
2 0.517086 14.070627
|
||
|
||
Converged root to diff. -0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.934471635727846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1164 %
|
||
|
||
Double Excitation Contribution : 3.8836 %
|
||
|
||
||T1||/||T2|| : 4.9749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689463 |
|
||
| 3 3 | 1 2 | 285 | | -0.689463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060217 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196078
|
||
|
||
Printed all double excitations greater than 0.039414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2394 %
|
||
|
||
Double Excitation Contribution : 5.7606 %
|
||
|
||
||T1||/||T2|| : 4.0447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.901283 |
|
||
| 1 1 | 4 5 | 176 | | 0.201204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054939 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059202 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9289
|
||
|
||
Printed all single excitations greater than 0.194154
|
||
|
||
Printed all double excitations greater than 0.048002
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514514 14.000626
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.937044138754686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1164 %
|
||
|
||
Double Excitation Contribution : 3.8836 %
|
||
|
||
||T1||/||T2|| : 4.9749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689463 |
|
||
| 3 3 | 1 2 | 285 | | -0.689463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060217 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196078
|
||
|
||
Printed all double excitations greater than 0.039414
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.505371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4761701551 12.9572490387
|
||
2 0.4857470687 13.2178501163
|
||
3 0.5036863580 13.7060030095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.975387522675589
|
||
@@ 1 2 -459.965810608999163
|
||
@@ 1 3 -459.947871319714523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2907 % / 0.9555 %
|
||
|
||
||T1||/||T2|| : 8.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.696222 |
|
||
| 1 1 | 2 5 | 174 | | 0.296872 |
|
||
| 1 1 | 3 5 | 175 | | 0.304760 |
|
||
| 1 1 | 4 5 | 176 | | 0.321529 |
|
||
| 2 2 | 2 2 | 240 | | 0.259120 |
|
||
| 3 3 | 2 2 | 286 | | 0.259120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004897 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010280 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009167 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016670 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011457 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011586 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005248 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007392 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006374 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004773 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008082 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006341 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008723 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005003 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007263 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005995 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007932 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012985 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009983 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007474 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008682 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004721 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005159 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007985 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004735 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007803 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017380 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007255 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008651 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005168 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007797 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009832 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016931 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020987 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004528 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.014003 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008624 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009533 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007957 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006178 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004952 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005901 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006469 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005078 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007738 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005279 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004829 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007803 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017380 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007255 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008651 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005168 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007797 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009832 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016931 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020987 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004528 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.014003 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008624 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009533 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007957 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006178 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004952 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005901 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006469 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005078 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007738 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005279 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004829 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006626 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010693 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006626 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004471 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004821 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007975 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004544 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005034 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006044 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004467 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005751 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004469 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007032 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004607 |
|
||
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005682 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006044 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005078 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005031 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011713 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004861 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004856 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006326 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004503 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011713 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004856 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006326 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004503 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004471 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004821 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006044 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005078 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005031 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007975 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004544 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005034 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006044 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004467 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005751 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004469 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007032 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004607 |
|
||
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005682 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005031 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011713 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006326 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004503 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004856 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011713 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004861 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004856 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006326 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.004465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3667 % / 0.5830 %
|
||
|
||
||T1||/||T2|| : 10.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.659246 |
|
||
| 3 3 | 1 2 | 285 | | 0.659246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9330
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 0.9538 %
|
||
|
||
||T1||/||T2|| : 9.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.696698 |
|
||
| 3 3 | 1 2 | 285 | | 0.696698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021682
|
||
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= 0.503686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476169 12.957223
|
||
2 0.485747 13.217837
|
||
3 0.503686 13.705988
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.947871861397573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2907 % / 0.9555 %
|
||
|
||
||T1||/||T2|| : 8.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.696224 |
|
||
| 1 1 | 2 5 | 174 | | 0.296872 |
|
||
| 1 1 | 3 5 | 175 | | 0.304762 |
|
||
| 1 1 | 4 5 | 176 | | 0.321530 |
|
||
| 2 2 | 2 2 | 240 | | 0.259122 |
|
||
| 3 3 | 2 2 | 286 | | 0.259122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004897 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010280 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009167 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016670 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011457 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011586 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005248 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007393 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006374 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004773 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008082 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006341 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008723 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005003 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007263 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005995 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007932 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012985 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009983 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007474 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008682 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004721 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005159 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007985 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004735 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007803 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017380 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007255 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008651 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005168 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007797 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009832 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016931 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020987 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004528 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.014003 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008624 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009533 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007957 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006178 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004952 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005901 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006469 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005078 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007738 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005279 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004829 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007803 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017380 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007255 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008651 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005168 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007797 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009832 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016931 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020987 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004528 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.014003 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008624 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009533 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007957 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006178 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004952 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005901 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006469 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005078 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007738 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005279 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004829 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006626 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010692 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006626 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004471 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004821 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007975 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004544 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005034 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006044 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004467 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005751 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004469 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007032 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004607 |
|
||
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005682 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006044 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005078 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005031 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011713 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004861 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004856 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006326 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004503 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011713 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004856 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006326 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004503 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004471 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004821 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006044 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005078 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005031 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007975 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004544 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005034 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006044 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004467 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005751 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004469 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007032 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004607 |
|
||
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005682 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005031 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011713 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006326 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004503 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004856 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011713 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004861 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004856 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006326 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.004465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3667 % / 0.5830 %
|
||
|
||
||T1||/||T2|| : 10.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.659249 |
|
||
| 3 3 | 1 2 | 285 | | 0.659249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 0.9538 %
|
||
|
||
||T1||/||T2|| : 9.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.696698 |
|
||
| 3 3 | 1 2 | 285 | | 0.696698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021682
|
||
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= 0.485747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476184 12.957637
|
||
2 0.485760 13.218193
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.965797997968878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 0.9545 %
|
||
|
||
||T1||/||T2|| : 8.9072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.696231 |
|
||
| 1 1 | 2 5 | 174 | | 0.296864 |
|
||
| 1 1 | 3 5 | 175 | | 0.304724 |
|
||
| 1 1 | 4 5 | 176 | | 0.321515 |
|
||
| 2 2 | 2 2 | 240 | | 0.259084 |
|
||
| 3 3 | 2 2 | 286 | | 0.259084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004894 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010271 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009162 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016659 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011450 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011580 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005247 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004609 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007390 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006371 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004771 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008077 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006338 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008720 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005001 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007259 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005993 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007923 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012974 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009975 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007471 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008679 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004720 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005157 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007982 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004734 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007796 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017367 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007254 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008647 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005165 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007792 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009827 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016907 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020958 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004519 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013992 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008620 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009528 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007948 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006173 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004949 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005896 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006467 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005075 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007732 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005275 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004827 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007796 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017367 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007254 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008647 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005165 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007792 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009827 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016907 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020958 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004519 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013992 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008620 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009528 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007948 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006173 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004949 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005896 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006467 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005075 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007732 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005275 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004827 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006621 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010685 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006621 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004469 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004819 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007970 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004541 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005033 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006041 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004464 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005746 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004466 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007025 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004604 |
|
||
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005679 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005029 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006041 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005075 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005029 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011703 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004859 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004855 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006323 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004501 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011703 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004855 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006323 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004501 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004469 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004819 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006041 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005075 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005029 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007970 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004541 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005033 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006041 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004464 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005746 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004466 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007025 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004604 |
|
||
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005679 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005029 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011703 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006323 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004501 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004855 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011703 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004859 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004855 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006323 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198751
|
||
|
||
|
||
Printed all double excitations greater than 0.004463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3663 % / 0.5825 %
|
||
|
||
||T1||/||T2|| : 10.2177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.659239 |
|
||
| 3 3 | 1 2 | 285 | | 0.659239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9330
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019481
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476179 12.957495
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.975378499984743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 0.9545 %
|
||
|
||
||T1||/||T2|| : 8.9072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.696231 |
|
||
| 1 1 | 2 5 | 174 | | 0.296864 |
|
||
| 1 1 | 3 5 | 175 | | 0.304724 |
|
||
| 1 1 | 4 5 | 176 | | 0.321515 |
|
||
| 2 2 | 2 2 | 240 | | 0.259084 |
|
||
| 3 3 | 2 2 | 286 | | 0.259084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004894 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010271 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009162 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016659 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011450 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011580 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005247 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004609 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007390 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006371 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004771 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008077 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006338 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008720 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005001 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007259 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005993 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007923 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012974 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009975 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007471 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008679 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004720 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005157 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007982 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004734 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007796 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017367 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007254 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008647 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005165 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007792 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009827 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016907 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020958 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004519 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013992 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008620 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009528 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007948 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006173 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004949 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005896 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006467 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005075 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007732 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005275 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004827 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007796 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017367 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007254 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008647 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005165 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007792 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009827 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016907 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020958 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004519 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013992 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008620 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009528 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007948 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006173 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004949 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005896 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006467 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005075 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007732 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005275 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004827 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006621 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010685 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006621 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004469 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004819 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007970 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004541 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005033 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006041 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004464 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005746 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004466 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007025 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004604 |
|
||
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005679 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005029 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006041 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005075 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005029 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011703 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004859 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004855 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006323 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004501 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011703 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004855 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006323 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004501 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004469 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004819 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006041 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005075 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005029 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007970 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004541 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005033 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006041 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004464 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005746 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004466 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007025 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004604 |
|
||
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005679 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005029 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011703 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006323 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004501 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004855 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011703 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004859 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004855 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006323 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198751
|
||
|
||
|
||
Printed all double excitations greater than 0.004463
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.482909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3505645947 9.5393478763
|
||
2 0.4304792284 11.7139356792
|
||
3 0.4802424905 13.0680629231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.100993083057347
|
||
@@ 2 2 -460.021078449310153
|
||
@@ 2 3 -459.971315187233927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2714 %
|
||
|
||
Double Excitation Contribution : 4.7286 %
|
||
|
||
||T1||/||T2|| : 4.4886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.927918 |
|
||
| 1 2 | 4 2 | 162 | | 0.231515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080140 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5799 %
|
||
|
||
Double Excitation Contribution : 4.4201 %
|
||
|
||
||T1||/||T2|| : 4.6501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.208369 |
|
||
| 1 2 | 2 2 | 160 | | 0.563467 |
|
||
| 1 2 | 3 2 | 161 | | 0.729068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1887 %
|
||
|
||
Double Excitation Contribution : 4.8113 %
|
||
|
||
||T1||/||T2|| : 4.4479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.766347 |
|
||
| 1 2 | 3 2 | 161 | | -0.586992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056622 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.059544 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.051220 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.069199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195129
|
||
|
||
Printed all double excitations greater than 0.043870
|
||
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= 0.480242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350566 9.539380
|
||
2 0.430481 11.713997
|
||
3 0.480244 13.068104
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.971313677702824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2714 %
|
||
|
||
Double Excitation Contribution : 4.7286 %
|
||
|
||
||T1||/||T2|| : 4.4886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.927920 |
|
||
| 1 2 | 4 2 | 162 | | 0.231514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080140 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5799 %
|
||
|
||
Double Excitation Contribution : 4.4201 %
|
||
|
||
||T1||/||T2|| : 4.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.208360 |
|
||
| 1 2 | 2 2 | 160 | | 0.563473 |
|
||
| 1 2 | 3 2 | 161 | | 0.729066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1887 %
|
||
|
||
Double Excitation Contribution : 4.8113 %
|
||
|
||
||T1||/||T2|| : 4.4479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.766340 |
|
||
| 1 2 | 3 2 | 161 | | -0.587000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056622 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.059545 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.051220 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.069199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195129
|
||
|
||
Printed all double excitations greater than 0.043870
|
||
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= 0.430481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350625 9.540986
|
||
2 0.430544 11.715687
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.021014084471005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2903 %
|
||
|
||
Double Excitation Contribution : 4.7097 %
|
||
|
||
||T1||/||T2|| : 4.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.928050 |
|
||
| 1 2 | 4 2 | 162 | | 0.231455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.079860 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.195234
|
||
|
||
Printed all double excitations greater than 0.043404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5921 %
|
||
|
||
Double Excitation Contribution : 4.4079 %
|
||
|
||
||T1||/||T2|| : 4.6569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.208334 |
|
||
| 1 2 | 2 2 | 160 | | 0.563537 |
|
||
| 1 2 | 3 2 | 161 | | 0.729114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.195542
|
||
|
||
Printed all double excitations greater than 0.041990
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350715 9.543440
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.100842717360763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3174 %
|
||
|
||
Double Excitation Contribution : 4.6826 %
|
||
|
||
||T1||/||T2|| : 4.5117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.928219 |
|
||
| 1 2 | 4 2 | 162 | | 0.231415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.079462 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195261
|
||
|
||
Printed all double excitations greater than 0.043279
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.475020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3349940170 9.1156509037
|
||
2 0.4009707079 10.9109679886
|
||
3 0.4729155870 12.8686877358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.116563660773068
|
||
@@ 2 2 -460.050586969875837
|
||
@@ 2 3 -459.978642090773747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.6956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.890393 |
|
||
| 1 2 | 2 2 | 160 | | 0.248745 |
|
||
| 1 2 | 4 2 | 162 | | 0.299153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.035127 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023371 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
|
||
|
||
||T1||/||T2|| : 9.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.340856 |
|
||
| 1 2 | 2 2 | 160 | | 0.474950 |
|
||
| 1 2 | 3 2 | 161 | | 0.763200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005458 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004790 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004496 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004716 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004371 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004511 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004929 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004328 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006827 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004764 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004280 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006480 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006592 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004536 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010081 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007889 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004594 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008175 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006524 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007159 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011416 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004927 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005673 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012214 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010764 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007091 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005143 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008405 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005182 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004645 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005981 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017432 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009179 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007439 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005791 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005503 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007688 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006137 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004179 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004742 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007608 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006094 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005179 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004484 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006513 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006551 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007625 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005265 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007891 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015873 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006898 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007585 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012161 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017165 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006695 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008457 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006165 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007496 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010109 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006624 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006655 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011502 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010569 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006609 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006061 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004528 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006841 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017879 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004723 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004627 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009028 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005791 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006706 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004269 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009171 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006451 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014772 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006542 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004846 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008797 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005244 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004926 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005143 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014015 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004991 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005654 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004755 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004828 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005037 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005103 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006587 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004350 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006015 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006706 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004269 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009171 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006451 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014772 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004846 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008797 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005265 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007891 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007608 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005476 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004281 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005475 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004199 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006609 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006542 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004528 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005143 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006174 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004876 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004625 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005791 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004812 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006908 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004912 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005349 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005376 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004705 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.004165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
|
||
|
||
||T1||/||T2|| : 8.4821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.815252 |
|
||
| 1 2 | 3 2 | 161 | | -0.540197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025747 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029762 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023417
|
||
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= 0.472916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334993 9.115610
|
||
2 0.400970 10.910956
|
||
3 0.472914 12.868650
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.978643483222299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.6956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.890399 |
|
||
| 1 2 | 2 2 | 160 | | 0.248736 |
|
||
| 1 2 | 4 2 | 162 | | 0.299150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.035128 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023371 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
|
||
|
||
||T1||/||T2|| : 9.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.340839 |
|
||
| 1 2 | 2 2 | 160 | | 0.474957 |
|
||
| 1 2 | 3 2 | 161 | | 0.763202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005458 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004790 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004496 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004716 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004371 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004511 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004929 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004328 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006827 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004764 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004279 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006479 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006592 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004535 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010081 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007889 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004594 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008175 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006524 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007159 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011416 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004927 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005673 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012213 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010764 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007091 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005143 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008405 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005182 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004645 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005981 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017432 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009179 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007439 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005791 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005503 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007688 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006137 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004179 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004742 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007607 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006094 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005179 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004484 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006513 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006551 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007625 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005265 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007891 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015872 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006898 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007585 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012161 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017164 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006695 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008457 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006165 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007496 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010109 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006624 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006656 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011502 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010569 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006609 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006061 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004528 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006841 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017879 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004723 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004627 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009028 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005791 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006705 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004269 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009171 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006451 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014772 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006542 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004846 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008797 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005244 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004926 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005142 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014016 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004991 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005655 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004755 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004828 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005037 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005103 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006587 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004351 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006015 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006705 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004269 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009171 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006451 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014772 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004846 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008797 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005265 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007891 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007607 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005476 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004281 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005475 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004199 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006609 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006542 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004528 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005143 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006174 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004876 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004625 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005791 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004812 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006908 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004912 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005350 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005375 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004705 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.004165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
|
||
|
||
||T1||/||T2|| : 8.4821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.815249 |
|
||
| 1 2 | 3 2 | 161 | | -0.540202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025746 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029762 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023417
|
||
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= 0.400970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335063 9.117519
|
||
2 0.401038 10.912793
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.050519906153227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 1.0196 %
|
||
|
||
||T1||/||T2|| : 8.7208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.890489 |
|
||
| 1 2 | 2 2 | 160 | | 0.248695 |
|
||
| 1 2 | 4 2 | 162 | | 0.299084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.034950 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023195 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2194 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.340789 |
|
||
| 1 2 | 2 2 | 160 | | 0.475006 |
|
||
| 1 2 | 3 2 | 161 | | 0.763228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005743 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005444 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004784 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004489 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004713 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004497 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004368 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004496 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004916 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007439 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005351 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011454 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004629 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007381 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004327 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006825 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004749 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004269 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006467 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006541 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004511 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010028 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007854 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004586 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008158 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006515 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007124 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011366 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004905 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005666 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012150 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010714 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007067 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005135 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008392 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005174 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004644 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005979 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017389 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009165 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007433 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005790 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005501 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007658 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006121 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004175 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004728 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007585 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006079 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005170 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004476 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006502 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006538 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007611 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005264 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007889 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015779 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006867 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007573 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012066 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017053 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006656 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008411 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006150 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007482 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010074 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006606 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006646 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011477 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010558 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006599 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006058 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004525 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006814 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017815 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004712 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004618 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009016 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005790 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006690 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004264 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009160 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006441 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014752 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006537 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004837 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008783 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005224 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004916 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005133 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013973 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004981 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005651 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004747 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004822 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005026 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005093 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006574 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004343 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006008 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006690 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004264 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009160 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006441 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014752 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004837 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008783 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005264 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007889 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007585 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005458 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004273 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005467 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004193 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006599 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006537 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004525 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005135 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006157 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004868 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004619 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005790 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004809 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006888 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004905 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005343 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005359 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004698 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.004156
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.335063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335124 9.119194
|
||
|
||
Converged root to diff. -0.000062 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.116433466980197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2766 % / 1.0149 %
|
||
|
||
||T1||/||T2|| : 8.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.890553 |
|
||
| 1 2 | 2 2 | 160 | | 0.248669 |
|
||
| 1 2 | 4 2 | 162 | | 0.299059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.034803 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023048 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.482909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3505645947 9.5393478763
|
||
2 0.4304792284 11.7139356792
|
||
3 0.4802424905 13.0680629231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.100993083057517
|
||
@@ 3 2 -460.021078449310608
|
||
@@ 3 3 -459.971315187234154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2714 %
|
||
|
||
Double Excitation Contribution : 4.7286 %
|
||
|
||
||T1||/||T2|| : 4.4886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.927918 |
|
||
| 1 3 | 4 2 | 184 | | 0.231515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080140 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5799 %
|
||
|
||
Double Excitation Contribution : 4.4201 %
|
||
|
||
||T1||/||T2|| : 4.6501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.208369 |
|
||
| 1 3 | 2 2 | 182 | | 0.563467 |
|
||
| 1 3 | 3 2 | 183 | | 0.729068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1887 %
|
||
|
||
Double Excitation Contribution : 4.8113 %
|
||
|
||
||T1||/||T2|| : 4.4479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.766347 |
|
||
| 1 3 | 3 2 | 183 | | -0.586992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056622 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.069199 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.051220 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.059544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195129
|
||
|
||
Printed all double excitations greater than 0.043870
|
||
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= 0.480242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350566 9.539380
|
||
2 0.430481 11.713997
|
||
3 0.480244 13.068104
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.971313677703222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2714 %
|
||
|
||
Double Excitation Contribution : 4.7286 %
|
||
|
||
||T1||/||T2|| : 4.4886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.927920 |
|
||
| 1 3 | 4 2 | 184 | | 0.231514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080140 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5799 %
|
||
|
||
Double Excitation Contribution : 4.4201 %
|
||
|
||
||T1||/||T2|| : 4.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.208360 |
|
||
| 1 3 | 2 2 | 182 | | 0.563473 |
|
||
| 1 3 | 3 2 | 183 | | 0.729066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1887 %
|
||
|
||
Double Excitation Contribution : 4.8113 %
|
||
|
||
||T1||/||T2|| : 4.4479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.766340 |
|
||
| 1 3 | 3 2 | 183 | | -0.587000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056622 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.069199 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.051220 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.059545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195129
|
||
|
||
Printed all double excitations greater than 0.043870
|
||
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= 0.430481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350625 9.540986
|
||
2 0.430544 11.715687
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.021014084471290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2903 %
|
||
|
||
Double Excitation Contribution : 4.7097 %
|
||
|
||
||T1||/||T2|| : 4.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.928050 |
|
||
| 1 3 | 4 2 | 184 | | 0.231455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.079860 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.195234
|
||
|
||
Printed all double excitations greater than 0.043404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5921 %
|
||
|
||
Double Excitation Contribution : 4.4079 %
|
||
|
||
||T1||/||T2|| : 4.6569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.208334 |
|
||
| 1 3 | 2 2 | 182 | | 0.563537 |
|
||
| 1 3 | 3 2 | 183 | | 0.729114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.195542
|
||
|
||
Printed all double excitations greater than 0.041990
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350715 9.543440
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.100842717360990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3174 %
|
||
|
||
Double Excitation Contribution : 4.6826 %
|
||
|
||
||T1||/||T2|| : 4.5117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.928219 |
|
||
| 1 3 | 4 2 | 184 | | 0.231415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.079462 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195261
|
||
|
||
Printed all double excitations greater than 0.043279
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.475020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3349940170 9.1156509037
|
||
2 0.4009707079 10.9109679886
|
||
3 0.4729155870 12.8686877358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.116563660773295
|
||
@@ 3 2 -460.050586969876122
|
||
@@ 3 3 -459.978642090774485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.6956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.890393 |
|
||
| 1 3 | 2 2 | 182 | | 0.248745 |
|
||
| 1 3 | 4 2 | 184 | | 0.299153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.035127 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028787 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
|
||
|
||
||T1||/||T2|| : 9.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.340856 |
|
||
| 1 3 | 2 2 | 182 | | 0.474950 |
|
||
| 1 3 | 3 2 | 183 | | 0.763200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005458 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004790 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004496 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004716 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006706 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004269 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009171 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006451 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014772 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004846 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008797 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005265 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007891 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004371 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004929 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004511 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004328 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006827 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005476 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004281 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005475 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004199 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004764 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004280 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006480 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015873 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006898 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007585 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011416 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004927 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005673 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014015 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004991 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005654 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011502 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010569 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006609 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006061 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004528 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012214 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010764 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007091 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005143 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008405 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005182 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004645 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005981 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004846 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008797 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004755 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004828 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006094 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005179 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005037 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005103 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006587 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004350 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006015 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007625 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006592 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004536 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010081 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007889 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004594 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004742 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017165 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008457 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007496 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008175 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006524 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010109 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006624 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006655 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017879 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009028 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005791 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017432 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009179 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007439 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005791 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005503 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007688 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006137 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004179 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006706 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004269 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009171 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006451 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014772 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006542 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004484 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005143 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006513 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005265 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007891 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006609 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006542 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004528 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005143 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005791 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012161 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007159 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006841 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007608 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006908 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005244 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004912 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004723 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005349 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006174 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007608 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005376 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006695 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004876 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004926 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006551 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004705 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006165 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004627 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004625 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005791 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.004165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
|
||
|
||
||T1||/||T2|| : 8.4821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.815252 |
|
||
| 1 3 | 3 2 | 183 | | -0.540197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029762 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035667 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023417
|
||
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= 0.472916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334993 9.115610
|
||
2 0.400970 10.910956
|
||
3 0.472914 12.868650
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.978643483222299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.6956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.890399 |
|
||
| 1 3 | 2 2 | 182 | | 0.248736 |
|
||
| 1 3 | 4 2 | 184 | | 0.299150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.035128 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028787 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
|
||
|
||
||T1||/||T2|| : 9.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.340839 |
|
||
| 1 3 | 2 2 | 182 | | 0.474957 |
|
||
| 1 3 | 3 2 | 183 | | 0.763202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005458 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004790 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004496 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004716 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006705 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004269 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009171 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006451 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014772 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004846 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008797 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005265 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007891 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004371 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004929 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004511 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004328 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006827 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005476 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004281 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005475 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004199 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004764 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004279 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006479 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015872 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006898 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007585 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011416 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004927 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005673 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014016 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004991 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005655 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011502 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010569 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006609 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006061 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004528 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012213 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010764 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007091 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005143 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008405 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005182 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004645 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005981 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004846 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008797 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004755 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004828 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006094 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005179 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005037 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005103 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006587 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004351 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006015 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007625 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006592 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004535 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010081 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007889 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004594 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004742 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017164 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008457 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007496 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008175 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006524 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010109 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006624 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006656 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017879 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009028 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005791 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017432 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009179 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007439 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005791 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005503 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007688 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006137 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004179 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006705 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004269 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009171 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006451 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014772 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006542 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004484 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005142 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006513 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005265 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007891 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006609 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006542 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004528 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005143 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005791 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012161 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007159 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006841 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007607 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006908 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005244 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004912 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004723 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005350 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006174 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007607 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005375 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006695 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004876 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004926 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006551 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004705 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006165 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004627 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004625 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005791 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.004165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
|
||
|
||
||T1||/||T2|| : 8.4821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.815249 |
|
||
| 1 3 | 3 2 | 183 | | -0.540202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029762 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035667 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023417
|
||
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= 0.400970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335063 9.117519
|
||
2 0.401038 10.912793
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.050519906153568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 1.0196 %
|
||
|
||
||T1||/||T2|| : 8.7208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.890489 |
|
||
| 1 3 | 2 2 | 182 | | 0.248695 |
|
||
| 1 3 | 4 2 | 184 | | 0.299084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.034950 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028601 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2194 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.340789 |
|
||
| 1 3 | 2 2 | 182 | | 0.475006 |
|
||
| 1 3 | 3 2 | 183 | | 0.763228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005743 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005444 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004784 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004489 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004713 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004497 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006690 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004264 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009160 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006441 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014752 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004837 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008783 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005264 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007889 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004368 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004916 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004496 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007439 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005351 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011454 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004629 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007381 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004327 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006825 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005458 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004273 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005467 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004193 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004749 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004269 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006467 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015779 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006867 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007573 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011366 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004905 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005666 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013973 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004981 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005651 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011477 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010558 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006599 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006058 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004525 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012150 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010714 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007067 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005135 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008392 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005174 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004644 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005979 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004837 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008783 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004747 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004822 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006079 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005170 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005026 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005093 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006574 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004343 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006008 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007611 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006541 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004511 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010028 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007854 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004586 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004728 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017053 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008411 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007482 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008158 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006515 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010074 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006606 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006646 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017815 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009016 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005790 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017389 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009165 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007433 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005790 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005501 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007658 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006121 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004175 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006690 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004264 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009160 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006441 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014752 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006537 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004476 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005133 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006502 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005264 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007889 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006599 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006537 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004525 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005135 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005790 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012066 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007124 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006814 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007585 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006888 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005224 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004905 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004712 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005343 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006157 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007585 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005359 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006656 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004868 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004916 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006538 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004698 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006150 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004618 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004619 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005790 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.004156
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.335063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335124 9.119194
|
||
|
||
Converged root to diff. -0.000062 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.116433466980482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2766 % / 1.0149 %
|
||
|
||
||T1||/||T2|| : 8.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.890553 |
|
||
| 1 3 | 2 2 | 182 | | 0.248669 |
|
||
| 1 3 | 4 2 | 184 | | 0.299059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.034803 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028448 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.556165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5144643823 13.9992879697
|
||
2 0.5180918090 14.0979952695
|
||
3 0.5551216237 15.1056277849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.937093295418208
|
||
@@ 4 2 -459.933465868785504
|
||
@@ 4 3 -459.896436054070591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3173 %
|
||
|
||
Double Excitation Contribution : 4.6827 %
|
||
|
||
||T1||/||T2|| : 4.5117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686579 |
|
||
| 3 2 | 1 2 | 79 | | 0.686579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063932 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056229 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056229 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195261
|
||
|
||
Printed all double excitations greater than 0.043279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4921 %
|
||
|
||
Double Excitation Contribution : 4.5079 %
|
||
|
||
||T1||/||T2|| : 4.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686856 |
|
||
| 3 2 | 1 2 | 79 | | -0.686856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053627 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053627 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053627 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195440
|
||
|
||
Printed all double excitations greater than 0.042464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8079 %
|
||
|
||
Double Excitation Contribution : 4.1921 %
|
||
|
||
||T1||/||T2|| : 4.7807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.685898 |
|
||
| 3 2 | 2 2 | 80 | | -0.685899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009977 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011197 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009977 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011197 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008876 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011786 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012362 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015747 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034276 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009736 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016760 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034276 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016760 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011888 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.018876 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008802 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020388 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.018876 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020388 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034276 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.018876 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016760 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020388 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008875 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011786 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011888 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012362 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015747 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034276 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.018876 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009736 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008802 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016760 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020388 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.009088 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010870 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016421 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.009088 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.009088 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010870 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010870 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.009088 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010870 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016421 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016421 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016421 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012710 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008775 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014105 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011259 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009171 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012710 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.010124 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013233 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015545 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019281 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011001 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008341 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018518 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013515 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021868 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012534 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014105 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008719 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036179 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009034 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015670 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015085 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018518 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012752 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008914 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009375 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008401 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021868 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012534 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014105 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012710 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012673 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.011494 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018489 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021868 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009404 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012534 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019483 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009034 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011161 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018518 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010118 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018518 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008719 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008775 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014105 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011259 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012710 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015670 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015085 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018518 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012752 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.010124 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013233 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015545 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010118 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018518 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018518 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013515 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019483 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009034 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008914 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009375 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012673 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.011494 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018489 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021868 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009404 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012534 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011161 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018518 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036179 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009034 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019281 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011001 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008341 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.195763
|
||
|
||
Printed all double excitations greater than 0.008190
|
||
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= 0.555122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514465 13.999310
|
||
2 0.518092 14.098012
|
||
3 0.555122 15.105651
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.896435210634763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3173 %
|
||
|
||
Double Excitation Contribution : 4.6827 %
|
||
|
||
||T1||/||T2|| : 4.5117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686579 |
|
||
| 3 2 | 1 2 | 79 | | 0.686579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063932 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056229 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056229 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195261
|
||
|
||
Printed all double excitations greater than 0.043279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4921 %
|
||
|
||
Double Excitation Contribution : 4.5079 %
|
||
|
||
||T1||/||T2|| : 4.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686856 |
|
||
| 3 2 | 1 2 | 79 | | -0.686856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053627 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053627 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053627 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195440
|
||
|
||
Printed all double excitations greater than 0.042464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8079 %
|
||
|
||
Double Excitation Contribution : 4.1921 %
|
||
|
||
||T1||/||T2|| : 4.7807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.685899 |
|
||
| 3 2 | 2 2 | 80 | | -0.685899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009977 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011197 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009977 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011197 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008876 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011786 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012362 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015747 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034276 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009736 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016760 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034276 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016760 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011888 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.018876 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008802 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020388 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.018876 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020388 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034276 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.018876 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016760 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020388 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008875 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011786 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011888 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012362 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015747 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034276 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.018876 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009736 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008802 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016760 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020388 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.009088 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010870 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016421 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.009088 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.009088 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010870 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010870 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.009088 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010870 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016421 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016421 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016421 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012710 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008775 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014105 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011259 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009171 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012710 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.010124 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013233 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015545 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019281 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011001 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008341 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018518 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013515 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021868 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012534 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014105 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008719 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036179 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009034 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015670 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015085 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018518 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012752 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008914 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009375 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008401 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021868 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012534 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014105 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012710 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012673 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.011494 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018489 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021868 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009404 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012534 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019483 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009034 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011161 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018518 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010118 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018518 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008719 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008775 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014105 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011259 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012710 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015670 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015085 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018518 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012752 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.010124 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013233 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015545 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010118 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018518 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018518 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013515 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019483 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009034 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008914 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009375 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012673 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.011494 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018489 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021868 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009404 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012534 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011161 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018518 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036179 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009034 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019281 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011001 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008341 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.195763
|
||
|
||
Printed all double excitations greater than 0.008190
|
||
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= 0.518092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514511 14.000550
|
||
2 0.518131 14.099064
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.933426584883136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3294 %
|
||
|
||
Double Excitation Contribution : 4.6706 %
|
||
|
||
||T1||/||T2|| : 4.5178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686625 |
|
||
| 3 2 | 1 2 | 79 | | 0.686625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063834 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056109 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056109 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195274
|
||
|
||
Printed all double excitations greater than 0.043223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5037 %
|
||
|
||
Double Excitation Contribution : 4.4963 %
|
||
|
||
||T1||/||T2|| : 4.6087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686898 |
|
||
| 3 2 | 1 2 | 79 | | -0.686898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053506 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053506 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053506 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
Printed all double excitations greater than 0.042409
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514514 14.000625
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.937044169256353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3294 %
|
||
|
||
Double Excitation Contribution : 4.6706 %
|
||
|
||
||T1||/||T2|| : 4.5178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686625 |
|
||
| 3 2 | 1 2 | 79 | | 0.686625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063834 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056109 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056109 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195274
|
||
|
||
Printed all double excitations greater than 0.043223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.532052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5036612151 13.7053188368
|
||
2 0.5190134928 14.1230755617
|
||
3 0.5317536604 14.4697531594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.947896462597953
|
||
@@ 4 2 -459.932544184977587
|
||
@@ 4 3 -459.919804017295576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 0.9556 %
|
||
|
||
||T1||/||T2|| : 9.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696691 |
|
||
| 3 2 | 1 2 | 79 | | 0.696691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2398 % / 1.1563 %
|
||
|
||
||T1||/||T2|| : 8.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.697845 |
|
||
| 3 2 | 1 2 | 79 | | 0.697845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031135 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.7902 %
|
||
|
||
||T1||/||T2|| : 10.1850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692559 |
|
||
| 3 2 | 2 2 | 80 | | 0.692559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005449 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005711 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005449 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005711 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004639 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005155 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004040 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008645 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005636 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005078 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017260 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008531 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005414 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005745 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004061 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008904 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009734 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005078 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017260 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004061 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008904 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008531 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009734 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004639 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005155 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004040 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008645 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005414 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005745 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005636 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005748 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005295 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004897 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005643 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004528 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005743 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004897 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005643 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004528 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008553 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004281 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005295 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007186 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008553 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005361 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004281 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005748 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004378 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007789 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006054 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.007322 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005616 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004001 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004689 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006481 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004058 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005102 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004541 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006542 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004318 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007784 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007024 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005623 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004332 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004797 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017783 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005472 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007004 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006193 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004395 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004194 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004704 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004922 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004399 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006376 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006435 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005842 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009356 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006628 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011411 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004781 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006326 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009833 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004074 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004840 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005633 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009479 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005006 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003918 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004378 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007789 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006054 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.007322 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005616 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004001 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004689 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006481 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004058 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005472 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007004 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006193 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004395 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005102 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004541 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006542 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004318 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007784 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005006 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003918 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004797 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006376 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009833 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004074 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004194 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004704 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004922 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006435 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005842 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009356 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006628 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011411 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004781 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006326 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005633 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009479 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017783 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004840 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007024 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005623 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004332 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.003909
|
||
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= 0.531754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503661 13.705316
|
||
2 0.519013 14.123072
|
||
3 0.531754 14.469754
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.919803983437703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 0.9556 %
|
||
|
||
||T1||/||T2|| : 9.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696691 |
|
||
| 3 2 | 1 2 | 79 | | 0.696691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2398 % / 1.1563 %
|
||
|
||
||T1||/||T2|| : 8.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.697845 |
|
||
| 3 2 | 1 2 | 79 | | 0.697845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031135 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.7902 %
|
||
|
||
||T1||/||T2|| : 10.1850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.692559 |
|
||
| 3 2 | 2 2 | 80 | | 0.692559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005449 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005711 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005449 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005711 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004639 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005155 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004040 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008645 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005636 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005078 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017260 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008531 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005414 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005745 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004061 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008904 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009734 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005078 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017260 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004061 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008904 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008531 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009734 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004639 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005155 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004040 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008645 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005414 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005745 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005636 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005748 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005295 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004897 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005643 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004528 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005743 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004897 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005643 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004528 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008553 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004281 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005295 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007186 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008553 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005361 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004281 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005748 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004378 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007789 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006054 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.007322 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005616 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004001 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004689 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006481 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004058 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005102 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004541 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006542 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004318 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007784 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007024 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005623 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004332 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004797 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017783 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005472 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007004 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006193 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004395 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004194 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004704 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004922 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004399 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006376 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006435 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005842 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009356 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006628 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011411 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004781 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006326 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009833 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004074 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004840 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005633 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009479 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005006 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003918 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004378 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007789 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006054 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.007322 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005616 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004001 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004689 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006481 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004058 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005472 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007004 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006193 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004395 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005102 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004541 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006542 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004318 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007784 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005006 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003918 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004797 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006376 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009833 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004074 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004194 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004704 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004922 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006435 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005842 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009356 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006628 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011411 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004781 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006326 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005633 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009479 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017783 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004840 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007024 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005623 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004332 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.003909
|
||
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= 0.519013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503657 13.705200
|
||
2 0.519028 14.123478
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.932529386343163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 0.9556 %
|
||
|
||
||T1||/||T2|| : 9.1613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696691 |
|
||
| 3 2 | 1 2 | 79 | | 0.696691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 1.1554 %
|
||
|
||
||T1||/||T2|| : 8.4079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.697850 |
|
||
| 3 2 | 1 2 | 79 | | 0.697850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031121 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198600
|
||
|
||
|
||
Printed all double excitations greater than 0.023621
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503688 13.706057
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.947869332971948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 0.9539 %
|
||
|
||
||T1||/||T2|| : 9.1699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696699 |
|
||
| 3 2 | 1 2 | 79 | | 0.696699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025729 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021682
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0699338679
|
||
Total MP2 energy: -460.4259358648
|
||
Total CC2 energy: -460.4270786223
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5197160 | 14.14219 | 114064.466 | 97.57 |
|
||
| ^1A1 | 2 | 0.5234144 | 14.24283 | 114876.182 | 96.56 |
|
||
| ^1A1 | 3 | 0.5661252 | 15.40505 | 124250.122 | 97.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4808459 | 13.08448 | 105533.484 | 99.25 |
|
||
| ^3A1 | 2 | 0.4884713 | 13.29198 | 107207.062 | 99.33 |
|
||
| ^3A1 | 3 | 0.5074738 | 13.80907 | 111377.634 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3541214 | 9.63613 | 77720.669 | 96.84 |
|
||
| ^1B1 | 2 | 0.4359443 | 11.86265 | 95678.725 | 97.22 |
|
||
| ^1B1 | 3 | 0.4852220 | 13.20356 | 106493.928 | 96.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3379905 | 9.19719 | 74180.344 | 99.09 |
|
||
| ^3B1 | 2 | 0.4046376 | 11.01075 | 88807.689 | 99.27 |
|
||
| ^3B1 | 3 | 0.4769348 | 12.97806 | 104675.082 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3541214 | 9.63613 | 77720.669 | 96.84 |
|
||
| ^1B2 | 2 | 0.4359443 | 11.86265 | 95678.725 | 97.22 |
|
||
| ^1B2 | 3 | 0.4852220 | 13.20356 | 106493.928 | 96.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3379905 | 9.19719 | 74180.344 | 99.09 |
|
||
| ^3B2 | 2 | 0.4046376 | 11.01075 | 88807.689 | 99.27 |
|
||
| ^3B2 | 3 | 0.4769348 | 12.97806 | 104675.082 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5197159 | 14.14219 | 114064.465 | 97.06 |
|
||
| ^1A2 | 2 | 0.5233232 | 14.24035 | 114856.168 | 97.21 |
|
||
| ^1A2 | 3 | 0.5621389 | 15.29658 | 123375.236 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5074738 | 13.80906 | 111377.619 | 99.21 |
|
||
| ^3A2 | 2 | 0.5244664 | 14.27146 | 115107.071 | 99.10 |
|
||
| ^3A2 | 3 | 0.5362438 | 14.59194 | 117691.914 | 99.39 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9073626692
|
||
2 ^1A1 -459.9036642194
|
||
3 ^1A1 -459.8609534070
|
||
1 ^3A1 -459.9462326825
|
||
2 ^3A1 -459.9386073030
|
||
3 ^3A1 -459.9196047757
|
||
1 ^1B1 -460.0729571941
|
||
2 ^1B1 -459.9911342727
|
||
3 ^1B1 -459.9418565788
|
||
1 ^3B1 -460.0890881049
|
||
2 ^3B1 -460.0224410140
|
||
3 ^3B1 -459.9501438520
|
||
1 ^1B2 -460.0729571941
|
||
2 ^1B2 -459.9911342727
|
||
3 ^1B2 -459.9418565788
|
||
1 ^3B2 -460.0890881049
|
||
2 ^3B2 -460.0224410140
|
||
3 ^3B2 -459.9501438520
|
||
1 ^1A2 -459.9073626730
|
||
2 ^1A2 -459.9037554114
|
||
3 ^1A2 -459.8649396789
|
||
1 ^3A2 -459.9196048450
|
||
2 ^3A2 -459.9026122140
|
||
3 ^3A2 -459.8908348029
|
||
|
||
|
||
Total SCF energy: -460.0699338679
|
||
Total RSTAR energy: -460.4270786223
|
||
Total CCSD energy: -460.4406822789
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5166997 | 14.06011 | 113402.476 | 96.73 |
|
||
| ^1A1 | 2 | 0.5198350 | 14.14543 | 114090.601 | 95.42 |
|
||
| ^1A1 | 3 | 0.5612096 | 15.27129 | 123171.260 | 96.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4773171 | 12.98846 | 104759.002 | 99.00 |
|
||
| ^3A1 | 2 | 0.4866920 | 13.24356 | 106816.540 | 99.21 |
|
||
| ^3A1 | 3 | 0.5053714 | 13.75186 | 110916.202 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3531552 | 9.60984 | 77508.598 | 96.14 |
|
||
| ^1B1 | 2 | 0.4323421 | 11.76463 | 94888.121 | 96.22 |
|
||
| ^1B1 | 3 | 0.4829088 | 13.14062 | 105986.239 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3367325 | 9.16296 | 73904.231 | 98.94 |
|
||
| ^3B1 | 2 | 0.4020041 | 10.93909 | 88229.708 | 99.09 |
|
||
| ^3B1 | 3 | 0.4750198 | 12.92595 | 104254.798 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3531552 | 9.60984 | 77508.598 | 96.14 |
|
||
| ^1B2 | 2 | 0.4323421 | 11.76463 | 94888.121 | 96.22 |
|
||
| ^1B2 | 3 | 0.4829088 | 13.14062 | 105986.239 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3367325 | 9.16296 | 73904.231 | 98.94 |
|
||
| ^3B2 | 2 | 0.4020041 | 10.93909 | 88229.708 | 99.09 |
|
||
| ^3B2 | 3 | 0.4750198 | 12.92595 | 104254.798 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5166996 | 14.06011 | 113402.451 | 96.10 |
|
||
| ^1A2 | 2 | 0.5202911 | 14.15784 | 114190.705 | 96.30 |
|
||
| ^1A2 | 3 | 0.5561653 | 15.13403 | 122064.176 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5053706 | 13.75183 | 110916.032 | 99.03 |
|
||
| ^3A2 | 2 | 0.5208358 | 14.17266 | 114310.247 | 98.85 |
|
||
| ^3A2 | 3 | 0.5320522 | 14.47788 | 116771.957 | 99.17 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9239825731
|
||
2 ^1A1 -459.9208472448
|
||
3 ^1A1 -459.8794727186
|
||
1 ^3A1 -459.9633651394
|
||
2 ^3A1 -459.9539903066
|
||
3 ^3A1 -459.9353108721
|
||
1 ^1B1 -460.0875271190
|
||
2 ^1B1 -460.0083401840
|
||
3 ^1B1 -459.9577734384
|
||
1 ^3B1 -460.1039498210
|
||
2 ^3B1 -460.0386781444
|
||
3 ^3B1 -459.9656624632
|
||
1 ^1B2 -460.0875271190
|
||
2 ^1B2 -460.0083401840
|
||
3 ^1B2 -459.9577734384
|
||
1 ^3B2 -460.1039498210
|
||
2 ^3B2 -460.0386781444
|
||
3 ^3B2 -459.9656624632
|
||
1 ^1A2 -459.9239826871
|
||
2 ^1A2 -459.9203911385
|
||
3 ^1A2 -459.8845169637
|
||
1 ^3A2 -459.9353116497
|
||
2 ^3A2 -459.9198464671
|
||
3 ^3A2 -459.9086300884
|
||
|
||
|
||
Total SCF energy: -460.0699338679
|
||
Total RSTAR energy: -460.4406822789
|
||
Total CC3 energy: -460.4515576777
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5145135 | 14.00063 | 112922.668 | 96.12 |
|
||
| ^1A1 | 2 | 0.5170860 | 14.07063 | 113487.267 | 94.24 |
|
||
| ^1A1 | 3 | 0.5601722 | 15.24306 | 122943.576 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4761792 | 12.95749 | 104509.249 | 98.76 |
|
||
| ^3A1 | 2 | 0.4857597 | 13.21819 | 106611.926 | 99.05 |
|
||
| ^3A1 | 3 | 0.5036858 | 13.70599 | 110546.258 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3507150 | 9.54344 | 76973.036 | 95.32 |
|
||
| ^1B1 | 2 | 0.4305436 | 11.71569 | 94493.396 | 95.59 |
|
||
| ^1B1 | 3 | 0.4802440 | 13.06810 | 105401.374 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3351242 | 9.11919 | 73551.262 | 98.71 |
|
||
| ^3B1 | 2 | 0.4010378 | 10.91279 | 88017.616 | 98.92 |
|
||
| ^3B1 | 3 | 0.4729142 | 12.86865 | 103792.668 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3507150 | 9.54344 | 76973.036 | 95.32 |
|
||
| ^1B2 | 2 | 0.4305436 | 11.71569 | 94493.396 | 95.59 |
|
||
| ^1B2 | 3 | 0.4802440 | 13.06810 | 105401.374 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3351242 | 9.11919 | 73551.262 | 98.71 |
|
||
| ^3B2 | 2 | 0.4010378 | 10.91279 | 88017.616 | 98.92 |
|
||
| ^3B2 | 3 | 0.4729142 | 12.86865 | 103792.668 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5145135 | 14.00062 | 112922.662 | 95.33 |
|
||
| ^1A2 | 2 | 0.5181311 | 14.09906 | 113716.630 | 95.50 |
|
||
| ^1A2 | 3 | 0.5551225 | 15.10565 | 121835.298 | 95.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5036883 | 13.70606 | 110546.813 | 98.82 |
|
||
| ^3A2 | 2 | 0.5190283 | 14.12348 | 113913.542 | 98.61 |
|
||
| ^3A2 | 3 | 0.5317537 | 14.46975 | 116706.445 | 99.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9370441388
|
||
2 ^1A1 -459.9344716357
|
||
3 ^1A1 -459.8913855230
|
||
1 ^3A1 -459.9753785000
|
||
2 ^3A1 -459.9657979980
|
||
3 ^3A1 -459.9478718614
|
||
1 ^1B1 -460.1008427174
|
||
2 ^1B1 -460.0210140845
|
||
3 ^1B1 -459.9713136777
|
||
1 ^3B1 -460.1164334670
|
||
2 ^3B1 -460.0505199062
|
||
3 ^3B1 -459.9786434832
|
||
1 ^1B2 -460.1008427174
|
||
2 ^1B2 -460.0210140845
|
||
3 ^1B2 -459.9713136777
|
||
1 ^3B2 -460.1164334670
|
||
2 ^3B2 -460.0505199062
|
||
3 ^3B2 -459.9786434832
|
||
1 ^1A2 -459.9370441693
|
||
2 ^1A2 -459.9334265849
|
||
3 ^1A2 -459.8964352106
|
||
1 ^3A2 -459.9478693330
|
||
2 ^3A2 -459.9325293863
|
||
3 ^3A2 -459.9198039834
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 42021.884 32007.939
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:03:33 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 40 minutes 26 seconds
|
||
Total wall time used in DALTON: 8 hours 53 minutes 29 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:03:33 2020
|
||
Host name : nazare092.cluster
|