loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

3097 lines
110 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:16:41 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 24.017718 0.000000 1.000000 0.000000
IC 24.017718 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21041.92 MHz ( 0.701883 cm-1)
@ Nuclear repulsion energy : 14.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668002 -1.105505 -0.551277
Huckel EHT eigenvalues for symmetry : 2
-0.557398
Huckel EHT eigenvalues for symmetry : 3
-0.557398
Huckel EHT eigenvalues for symmetry : 5
-15.668055 -0.894753 -0.390008
Huckel EHT eigenvalues for symmetry : 6
-0.460002
Huckel EHT eigenvalues for symmetry : 7
-0.460002
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:16:41 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.360086758 1.04D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010581
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.415291625 1.43D-01 -5.52D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012599
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.417407639 4.80D-02 -2.12D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012278
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.417702752 6.51D-03 -2.95D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011969
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.417708229 1.17D-03 -5.48D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011977
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.417708390 2.33D-04 -1.61D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011963
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.417708394 2.04D-05 -4.40D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011966
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.417708394 1.20D-06 -4.89D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011966
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.417708394 2.06D-07 -1.28D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.417708394424 2.06D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.81914660 -1.12348044 -0.50452176 0.84290127 1.08763841
1.78807851 1.95934791 3.65584428
2 B3u -0.41950256 0.88887170 1.82876103
3 B2u -0.41950256 0.88887170 1.82876103
4 B1g 1.95934791
5 B1u -15.81877138 -0.94896496 0.09215922 0.86177828 1.24461158
2.02229164 2.80621736 3.93484892
6 B2g -0.06258985 0.99247729 2.22703448
7 B3g -0.06258985 0.99247729 2.22703448
8 Au 2.02229164
E(LUMO) : -0.06258985 au (symmetry 7)
- E(HOMO) : -0.41950256 au (symmetry 2)
------------------------------------------
gap : 0.35691270 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.022 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.417708394424
@ Nuclear repulsion: 14.000000000000
@ Electronic energy: -122.417708394424
@ Final gradient norm: 0.000000205604
Date and time (Linux) : Wed Oct 9 09:16:41 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7069 0.0044 0.0087 -0.3854 -0.1279 0.0510 0.0000
2 N :s -0.0006 0.6981 0.1813 -1.6794 -0.5671 0.3683 0.0000
3 N :s 0.0018 -0.0542 0.0261 2.1988 0.5794 -0.1917 -0.0000
4 N :pz -0.0011 -0.0736 0.6354 -0.2883 1.0370 -0.2744 -0.0000
5 N :pz 0.0007 0.0045 0.0065 0.4044 -1.1345 0.2108 0.0000
6 N :dxx -0.0004 -0.0032 0.0033 -0.1062 -0.0019 0.1534 -0.3524
7 N :dyy -0.0004 -0.0032 0.0033 -0.1062 -0.0019 0.1534 0.3524
8 N :dzz -0.0004 0.0066 -0.0179 -0.1299 -0.1270 -0.4040 0.0000
Orbital 8
1 N :s 0.2022
2 N :s 2.1149
3 N :s -0.2371
4 N :pz 0.0620
5 N :pz -0.0553
6 N :dxx -0.5657
7 N :dyy -0.5657
8 N :dzz -0.4855
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6076 -1.0544 -0.0501
2 N :px 0.0727 1.1295 0.1154
3 N :dxz -0.0190 -0.0185 0.6889
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6076 -1.0544 -0.0501
2 N :py 0.0727 1.1295 0.1154
3 N :dyz -0.0190 -0.0185 0.6889
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.7047
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0122 -0.0072 -0.1878 0.5056 0.0000 0.2676
2 N :s -0.0003 0.7720 -0.2733 -0.8648 1.9578 0.0000 0.9138
3 N :s 0.0004 -0.0368 -0.1181 0.9123 -3.2871 -0.0000 -1.8104
4 N :pz -0.0008 0.1210 0.7050 -0.8682 -0.4984 -0.0000 -0.1711
5 N :pz 0.0013 -0.0167 0.2401 1.2415 1.4315 0.0000 0.9861
6 N :dxx -0.0003 -0.0009 -0.0039 -0.0519 0.0854 -0.3547 0.2985
7 N :dyy -0.0003 -0.0009 -0.0039 -0.0519 0.0854 0.3547 0.2985
8 N :dzz -0.0004 -0.0037 0.0101 -0.0641 0.1623 0.0000 -0.4407
Orbital 8
1 N :s 0.1172
2 N :s 1.8731
3 N :s 0.5447
4 N :pz 0.0745
5 N :pz -0.3986
6 N :dxx -0.5926
7 N :dyy -0.5926
8 N :dzz -0.5511
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6622 -1.0437 0.1213
2 N :px 0.1090 1.3564 -0.2371
3 N :dxz 0.0077 0.0432 0.7343
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6622 -1.0437 0.1213
2 N :py 0.1090 1.3564 -0.2371
3 N :dyz 0.0077 0.0432 0.7343
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7095
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:16:41 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8191
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8188
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1391611024529738
Iter. 1: Coupled cluster CC2 energy : -109.1334850877639866
Iter. 2: Coupled cluster CC2 energy : -109.1944590789832290
Iter. 3: Coupled cluster CC2 energy : -109.2174342300437786
Iter. 4: Coupled cluster CC2 energy : -109.2184694826122637
Iter. 5: Coupled cluster CC2 energy : -109.2189547797522096
Iter. 6: Coupled cluster CC2 energy : -109.2188933683341645
Iter. 7: Coupled cluster CC2 energy : -109.2188898209203529
Iter. 8: Coupled cluster CC2 energy : -109.2188947488969859
Iter. 9: Coupled cluster CC2 energy : -109.2188936043382625
Iter. 10: Coupled cluster CC2 energy : -109.2188939969038159
Iter. 11: Coupled cluster CC2 energy : -109.2188938757098953
Iter. 12: Coupled cluster CC2 energy : -109.2188938729932488
CC2 energy converged to within 0.10D-07 is -109.218893872993
Final 2-norm of the CC vector function: 1.36400714D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4177083944
Total MP2 energy: -109.1391611025
Total CC2 energy: -109.2188938730
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.962
Start vector guessed from diagonal
... selected element no.576
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5550785668 15.1044561486
2 0.6372472983 17.3403810698
3 0.6692127760 18.2102059654
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.663815306166455
@@ 1 2 -108.581646574730314
@@ 1 3 -108.549681097013234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1166 %
Double Excitation Contribution : 25.8834 %
||T1||/||T2|| : 1.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.846324 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.150389 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.152211 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.162927 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.238463 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.162928 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.238461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.172182
Printed all double excitations greater than 0.101752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0164 %
Double Excitation Contribution : 80.9836 %
||T1||/||T2|| : 0.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.280331 |
| 3 3 | 1 1 | 13 | | 0.280333 |
| 5 5 | 1 1 | 15 | | -0.164422 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.394759 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.685459 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.394759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.087216
Printed all double excitations greater than 0.179982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3298 %
Double Excitation Contribution : 85.6702 %
||T1||/||T2|| : 0.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.266050 |
| 3 3 | 1 1 | 13 | | 0.266064 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.642958 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.642989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.075709
Printed all double excitations greater than 0.185116
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5069531700 13.7948974844
2 0.6765561166 18.4100284297
3 0.6783522583 18.4589039304
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.711940703026642
@@ 1 2 -108.542337756346271
@@ 1 3 -108.540541614687712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6584 %
Double Excitation Contribution (+/-): 2.4488 % / 4.8928 %
||T1||/||T2|| : 3.5526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.953863 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.058641 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.086069 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.085054 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.106671 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.058641 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.086069 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.085054 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.106671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7772 %
Double Excitation Contribution (+/-): 0.6615 % / 75.5613 %
||T1||/||T2|| : 0.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.342646 |
| 3 3 | 1 1 | 13 | | -0.342646 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.860719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.097524
Printed all double excitations greater than 0.174611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3443 %
Double Excitation Contribution (+/-): 73.8481 % / 0.8076 %
||T1||/||T2|| : 0.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.350833 |
| 3 3 | 1 1 | 13 | | 0.350833 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.853883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.100686
Printed all double excitations greater than 0.172807
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4698333034 12.7848145334
2 0.7902805402 21.5046274120
3 0.7986045730 21.7311358684
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.749060569596494
@@ 2 2 -108.428613332832711
@@ 2 3 -108.420289299969866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4606 %
Double Excitation Contribution : 32.5394 %
||T1||/||T2|| : 1.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.804275 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.167930 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.167057 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.126442 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318816 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.267225 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.220589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.164269
Printed all double excitations greater than 0.114087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9782 %
Double Excitation Contribution : 71.0218 %
||T1||/||T2|| : 0.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.401414 |
| 6 5 | 1 1 | 11 | | 0.352534 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318419 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.430622 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.356108 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.468310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.107663
Printed all double excitations greater than 0.168549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.009861 |
| 4 3 | 1 1 | 10 | | -0.009872 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.500190 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.500187 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499309 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.500094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002791
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4242132807 11.5434305668
2 0.7634409283 20.7742844212
3 0.7986000446 21.7310126433
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.794680592341606
@@ 2 2 -108.455452944707062
@@ 2 3 -108.420293828409569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9653 %
Double Excitation Contribution (+/-): 2.0137 % / 6.0210 %
||T1||/||T2|| : 3.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.950476 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | -0.062910 |
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | 0.092350 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.082427 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | 0.070378 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.104536 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.101748 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.126318 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | 0.064310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8276 %
Double Excitation Contribution (+/-): 11.2361 % / 37.9363 %
||T1||/||T2|| : 1.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.594047 |
| 6 5 | 1 1 | 11 | | 0.383843 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.504326 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.328067 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.286203 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.157831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.142587
Printed all double excitations greater than 0.140246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0808 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9190 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | 0.020102 |
| 4 3 | 1 1 | 10 | | 0.020097 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.499719 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.499718 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.500046 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.499697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005685
Printed all double excitations greater than 0.199919
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4698325682 12.7847945279
2 0.7902802688 21.5046200274
3 0.7986045675 21.7311357188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.749061304784092
@@ 3 2 -108.428613604208905
@@ 3 3 -108.420289305468302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4608 %
Double Excitation Contribution : 32.5392 %
||T1||/||T2|| : 1.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.804276 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.220587 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.167057 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.126445 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.267225 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.167930 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.164269
Printed all double excitations greater than 0.114086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9785 %
Double Excitation Contribution : 71.0215 %
||T1||/||T2|| : 0.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.401416 |
| 7 5 | 1 1 | 11 | | 0.352535 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430627 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318432 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.468295 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.356100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.107663
Printed all double excitations greater than 0.168549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.009875 |
| 4 2 | 1 1 | 5 | | -0.009856 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499337 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499138 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499803 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.501499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002790
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4242131109 11.5434259464
2 0.7634417159 20.7743058533
3 0.7986000011 21.7310114589
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.794680762138512
@@ 3 2 -108.455452157091671
@@ 3 3 -108.420293871933268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9653 %
Double Excitation Contribution (+/-): 2.0136 % / 6.0210 %
||T1||/||T2|| : 3.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.950476 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.064310 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.082428 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.070382 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.126318 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.092345 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.104535 |
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.062906 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.101748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8274 %
Double Excitation Contribution (+/-): 11.2361 % / 37.9365 %
||T1||/||T2|| : 1.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.594043 |
| 7 5 | 1 1 | 11 | | 0.383846 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.286202 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.504328 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.328068 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.157833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.142587
Printed all double excitations greater than 0.140246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0808 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9190 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.020113 |
| 4 2 | 1 1 | 5 | | 0.020082 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499433 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499607 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499279 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.500861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005684
Printed all double excitations greater than 0.199919
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.603
Start vector guessed from diagonal
... selected element no.600
Start vector guessed from diagonal
... selected element no.672
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6692132581 18.2102190833
2 0.6739897736 18.3401946822
3 0.7138250202 19.4241668832
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.549680614939902
@@ 4 2 -108.544904099422638
@@ 4 3 -108.505068852797677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8273 %
Double Excitation Contribution : 92.1727 %
||T1||/||T2|| : 0.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.196631 |
| 3 2 | 1 1 | 3 | | 0.196641 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.443902 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.506536 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.506516 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.443881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.055955
Printed all double excitations greater than 0.192013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2342 %
Double Excitation Contribution : 92.7658 %
||T1||/||T2|| : 0.2793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.188997 |
| 3 2 | 1 1 | 3 | | -0.188978 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.478136 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.478133 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.478187 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.478183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.053793
Printed all double excitations greater than 0.192630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.531496 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.473542 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.466799 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.524755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6733955947 18.3240262522
2 0.6765559292 18.4100233287
3 0.7138236631 19.4241299543
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.545498278311513
@@ 4 2 -108.542337943802934
@@ 4 3 -108.505070209911977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8035 %
Double Excitation Contribution (+/-): 0.6561 % / 75.5404 %
||T1||/||T2|| : 0.5589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.342852 |
| 3 2 | 1 1 | 3 | | -0.342866 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.366936 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487481 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487463 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.366921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.097578
Printed all double excitations greater than 0.174581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7774 %
Double Excitation Contribution (+/-): 0.6618 % / 75.5608 %
||T1||/||T2|| : 0.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.342647 |
| 3 2 | 1 1 | 3 | | -0.342648 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.397694 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.463025 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.463024 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.397693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.097524
Printed all double excitations greater than 0.174611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.000440 |
| 2 3 | 2 1 | 6 | | -0.001337 |
| 3 2 | 1 1 | 3 | | 0.000441 |
| 3 2 | 2 1 | 4 | | 0.001339 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.558522 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.436168 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.434127 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.556184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000398
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
2 3.83794947D-01 1.29725837D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83794947D-01-1.29725837D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630510
2 0.38379495
3 0.38379495
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01297258
3 -0.01297258
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83417302D-01 1.45621002D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83417302D-01-1.45621002D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38341730
3 0.38341730
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01456210
3 -0.01456210
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83356534D-01 1.47889042D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83356534D-01-1.47889042D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38335653
3 0.38335653
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01478890
3 -0.01478890
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83358484D-01 1.48532523D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83358484D-01-1.48532523D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38335848
3 0.38335848
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01485325
3 -0.01485325
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83376197D-01 1.48756340D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83376197D-01-1.48756340D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38337620
3 0.38337620
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01487563
3 -0.01487563
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83381379D-01 1.48802242D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83381379D-01-1.48802242D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38338138
3 0.38338138
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488022
3 -0.01488022
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83363634D-01 1.48870827D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83363634D-01-1.48870827D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38336363
3 0.38336363
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488708
3 -0.01488708
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83350975D-01 1.48939376D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83350975D-01-1.48939376D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38335098
3 0.38335098
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489394
3 -0.01489394
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83350834D-01 1.48953952D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83350834D-01-1.48953952D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38335083
3 0.38335083
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489540
3 -0.01489540
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83349896D-01 1.48950360D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83349896D-01-1.48950360D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38334990
3 0.38334990
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489504
3 -0.01489504
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83349650D-01 1.48946805D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83349650D-01-1.48946805D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38334965
3 0.38334965
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489468
3 -0.01489468
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83345484D-01 1.48934338D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83345484D-01-1.48934338D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38334548
3 0.38334548
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489343
3 -0.01489343
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83340483D-01 1.48920968D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83340483D-01-1.48920968D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38334048
3 0.38334048
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489210
3 -0.01489210
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83327370D-01 1.48906164D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83327370D-01-1.48906164D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332737
3 0.38332737
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489062
3 -0.01489062
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83331800D-01 1.48899905D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83331800D-01-1.48899905D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38333180
3 0.38333180
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488999
3 -0.01488999
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83328940D-01 1.48865043D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83328940D-01-1.48865043D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332894
3 0.38332894
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488650
3 -0.01488650
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83326876D-01 1.48849269D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83326876D-01-1.48849269D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332688
3 0.38332688
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488493
3 -0.01488493
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83326732D-01 1.48860249D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83326732D-01-1.48860249D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332673
3 0.38332673
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488602
3 -0.01488602
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83326776D-01 1.48860780D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83326776D-01-1.48860780D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332678
3 0.38332678
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488608
3 -0.01488608
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83322240D-01 1.48858695D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83322240D-01-1.48858695D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332224
3 0.38332224
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488587
3 -0.01488587
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83322363D-01 1.48857978D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83322363D-01-1.48857978D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332236
3 0.38332236
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488580
3 -0.01488580
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83323077D-01 1.48858127D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83323077D-01-1.48858127D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332308
3 0.38332308
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488581
3 -0.01488581
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83322382D-01 1.48855090D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83322382D-01-1.48855090D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332238
3 0.38332238
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488551
3 -0.01488551
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83323020D-01 1.48875604D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83323020D-01-1.48875604D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630511
2 0.38332302
3 0.38332302
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488756
3 -0.01488756
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83322443D-01 1.48903357D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83322443D-01-1.48903357D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630506
2 0.38332244
3 0.38332244
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489034
3 -0.01489034
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83322074D-01 1.48913739D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83322074D-01-1.48913739D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630492
2 0.38332207
3 0.38332207
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489137
3 -0.01489137
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321843D-01 1.48910982D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321843D-01-1.48910982D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630488
2 0.38332184
3 0.38332184
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489110
3 -0.01489110
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321857D-01 1.48911148D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321857D-01-1.48911148D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630488
2 0.38332186
3 0.38332186
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489111
3 -0.01489111
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321543D-01 1.48900732D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321543D-01-1.48900732D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630488
2 0.38332154
3 0.38332154
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489007
3 -0.01489007
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321338D-01 1.48899871D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321338D-01-1.48899871D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630488
2 0.38332134
3 0.38332134
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01488999
3 -0.01488999
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321801D-01 1.48909542D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321801D-01-1.48909542D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630488
2 0.38332180
3 0.38332180
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489095
3 -0.01489095
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321836D-01 1.48913018D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321836D-01-1.48913018D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630489
2 0.38332184
3 0.38332184
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489130
3 -0.01489130
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321672D-01 1.48918719D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321672D-01-1.48918719D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630491
2 0.38332167
3 0.38332167
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489187
3 -0.01489187
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321869D-01 1.48918716D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321869D-01-1.48918716D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630494
2 0.38332187
3 0.38332187
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489187
3 -0.01489187
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83321712D-01 1.48930593D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83321712D-01-1.48930593D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630494
2 0.38332171
3 0.38332171
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489306
3 -0.01489306
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.83322294D-01 1.48933531D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.83322294D-01-1.48933531D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34630493
2 0.38332229
3 0.38332229
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01489335
3 -0.01489335
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 09:16:48 2019
Host name : nazare020.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 1 minute 7 seconds
Total wall time used in DALTON: 7.22 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
Reference in New Issue View Git Blame Copy Permalink