************************************************************************ *************** 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 14:40:59 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.37167768 Isotope 1 6 : 0.00000000 0.00000000 -1.82832232 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.660124 0.000000 1.000000 0.000000 IC 19.660124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25705.79 MHz ( 0.857453 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00348749 0.00886432 0.02956818 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.07 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: 6 2 2 0 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 -20.681556 -11.339278 -1.364752 -0.801429 -0.534389 -0.283495 Huckel EWMO eigenvalues for symmetry : 2 -0.645071 -0.378029 Huckel EWMO eigenvalues for symmetry : 3 -0.645071 -0.378029 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:00 2019 Host name : nazare072.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 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 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 -112.178545208 2.02D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.994719 @ MULPOP C 0.99; O -0.99; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.003105303 2.91D+00 1.75D-01 5 1 1 0 Virial theorem: -V/T = 2.025295 @ MULPOP C -0.63; O 0.63; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.413419285 5.71D-01 -4.10D-01 5 1 1 0 Virial theorem: -V/T = 2.013407 @ MULPOP C 0.17; O -0.17; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.436305953 9.74D-02 -2.29D-02 5 1 1 0 Virial theorem: -V/T = 2.009509 @ MULPOP C 0.43; O -0.43; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.439341569 8.09D-02 -3.04D-03 5 1 1 0 Virial theorem: -V/T = 2.009342 @ MULPOP C 0.45; O -0.45; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.443342548 3.43D-02 -4.00D-03 5 1 1 0 Virial theorem: -V/T = 2.009132 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 7 -112.443830762 5.45D-03 -4.88D-04 5 1 1 0 Virial theorem: -V/T = 2.008727 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 8 -112.443847235 2.37D-03 -1.65D-05 5 1 1 0 Virial theorem: -V/T = 2.008658 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 9 -112.443847746 5.45D-04 -5.12D-07 5 1 1 0 Virial theorem: -V/T = 2.008654 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 10 -112.443847778 4.86D-05 -3.19D-08 5 1 1 0 Virial theorem: -V/T = 2.008651 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 11 -112.443847778 3.02D-05 -1.97D-10 5 1 1 0 Virial theorem: -V/T = 2.008651 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 12 -112.443847779 3.99D-06 -1.24D-10 5 1 1 0 Virial theorem: -V/T = 2.008651 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 13 -112.443847779 5.46D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.443847778544 5.46D-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 : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63103182 -11.52740126 -1.24135503 -0.80317518 -0.49747206 0.19488559 0.58557562 0.62500239 1.22717836 1.30831628 1.57802010 1.85952725 2.46501982 2.97415979 3.42888724 5.81508792 2 B1 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657 3.05563272 3 B2 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657 3.05563272 4 A2 1.30831628 2.97415979 E(LUMO) : -0.00526653 au (symmetry 2) - E(HOMO) : -0.47342284 au (symmetry 3) ------------------------------------------ gap : 0.46815632 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.039 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.443847778544 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -127.443847778544 @ Final gradient norm: 0.000000546013 Date and time (Linux) : Wed Oct 9 14:41:00 2019 Host name : nazare072.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0001 0.9997 -0.0007 -0.0245 0.0010 -0.0116 -0.4437 2 C :s -0.0001 -0.0006 0.2461 -1.0374 0.2040 -0.3840 -1.8918 3 C :s 0.0011 0.0027 -0.0543 0.1445 0.0921 -0.1909 2.5516 4 C :pz 0.0003 0.0018 0.1300 0.0536 -0.7417 -0.6439 1.0042 5 C :pz 0.0006 -0.0013 -0.0335 0.0142 0.0852 -0.4420 -1.1984 6 C :dxx -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237 7 C :dyy -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237 8 C :dzz 0.0001 -0.0004 0.0126 -0.0078 -0.0286 0.0198 -0.1580 9 O :s 1.0003 0.0000 -0.0047 0.0030 0.0006 -0.0186 -0.0372 10 O :s 0.0020 0.0003 0.9114 0.3258 0.1656 0.2096 -0.1699 11 O :s -0.0008 -0.0001 -0.0000 0.0432 0.0830 0.4195 0.2834 12 O :pz -0.0015 -0.0004 -0.0488 0.2389 0.5766 -0.6526 0.1510 13 O :pz 0.0017 0.0004 -0.0019 -0.0083 0.0246 -0.3332 -0.0933 14 O :dxx -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136 15 O :dyy -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136 16 O :dzz -0.0007 -0.0001 0.0025 -0.0094 -0.0142 -0.0095 -0.0075 Orbital 8 9 10 11 12 13 14 1 C :s -0.4671 -0.0419 0.0000 -0.0587 -0.2629 -0.1612 0.0000 2 C :s -1.9292 -0.1631 0.0000 -0.1455 -1.0866 -2.5080 0.0000 3 C :s 2.8703 -0.0068 -0.0000 0.1724 1.9431 -0.3976 -0.0000 4 C :pz -1.0125 -0.2460 0.0000 -0.3584 0.1502 -0.0519 0.0000 5 C :pz 1.6900 0.0544 -0.0000 0.2414 1.0295 -0.2231 -0.0000 6 C :dxx -0.1105 0.0969 -0.4996 -0.2688 -0.1867 0.7878 0.0210 7 C :dyy -0.1105 0.0969 0.4996 -0.2688 -0.1867 0.7878 -0.0210 8 C :dzz -0.1278 -0.2668 0.0000 0.3328 0.5225 0.6432 -0.0000 9 O :s 0.0289 0.2537 0.0000 -0.2219 0.6337 -0.1449 0.0000 10 O :s -0.0449 1.2069 0.0000 -1.0339 2.3934 -0.6411 0.0000 11 O :s -0.7377 -1.3665 -0.0000 1.1681 -4.1850 1.0060 -0.0000 12 O :pz -0.2587 1.0056 -0.0000 0.9928 -0.2551 0.1800 -0.0000 13 O :pz 0.5089 -1.4755 0.0000 -1.0661 1.2661 -0.2879 0.0000 14 O :dxx 0.0202 0.0812 -0.0127 -0.0490 0.0860 -0.0520 -0.4999 15 O :dyy 0.0202 0.0812 0.0127 -0.0490 0.0860 -0.0520 0.4999 16 O :dzz -0.0250 0.0444 0.0000 -0.0475 0.2660 0.0747 0.0000 Orbital 15 1 C :s 0.1143 2 C :s 0.8584 3 C :s -0.5558 4 C :pz -0.3572 5 C :pz -0.2773 6 C :dxx -0.0834 7 C :dyy -0.0834 8 C :dzz -0.5358 9 O :s -0.2437 10 O :s -0.9334 11 O :s 1.5341 12 O :pz 0.1351 13 O :pz -0.7116 14 O :dxx -0.3081 15 O :dyy -0.3081 16 O :dzz 0.5813 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060 2 C :px -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129 3 C :dxz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419 4 O :px -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831 5 O :px -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588 6 O :dxz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060 2 C :py -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129 3 C :dyz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419 4 O :py -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831 5 O :py -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588 6 O :dyz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9993 -0.0420 2 O :dxy -0.0254 0.9998 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:41:00 2019 Host name : nazare072.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 -20.6310 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5274 In total frozen-core per symmetry-class: 2 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 : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.8095383243601475 Iter. 1: Coupled cluster CC2 energy : -112.7995699430123437 Iter. 2: Coupled cluster CC2 energy : -112.8493823777435381 Iter. 3: Coupled cluster CC2 energy : -112.9394788223610959 Iter. 4: Coupled cluster CC2 energy : -112.9408076611157128 Iter. 5: Coupled cluster CC2 energy : -112.9343763941266872 Iter. 6: Coupled cluster CC2 energy : -112.9396097752141799 Iter. 7: Coupled cluster CC2 energy : -112.9386961633477000 Iter. 8: Coupled cluster CC2 energy : -112.9394168961447917 Iter. 9: Coupled cluster CC2 energy : -112.9392956897226696 Iter. 10: Coupled cluster CC2 energy : -112.9392182165790217 Iter. 11: Coupled cluster CC2 energy : -112.9392073739823843 Iter. 12: Coupled cluster CC2 energy : -112.9391264866610669 Iter. 13: Coupled cluster CC2 energy : -112.9391232444558000 Iter. 14: Coupled cluster CC2 energy : -112.9391194985536515 Iter. 15: Coupled cluster CC2 energy : -112.9391185992705289 Iter. 16: Coupled cluster CC2 energy : -112.9391183640505290 Iter. 17: Coupled cluster CC2 energy : -112.9391183901742295 Iter. 18: Coupled cluster CC2 energy : -112.9391183839687898 CC2 energy converged to within 0.10D-07 is -112.939118383969 Final 2-norm of the CC vector function: 2.74898566D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4438477785 Total MP2 energy: -112.8095383244 Total CC2 energy: -112.9391183840 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097995387 5.7089358550 2 0.2112476079 5.7483398221 3 0.4495565027 12.2330547194 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.729318845257239 @@ 1 2 -112.727870776066382 @@ 1 3 -112.489561881256733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6807 % Double Excitation Contribution : 18.3193 % ||T1||/||T2|| : 2.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.218468 | | 2 2 | 1 1 | 34 | | 0.610734 | | 3 3 | 1 1 | 39 | | 0.610734 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164125 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.275411 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.180755 Printed all double excitations greater than 0.085602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4719 % Double Excitation Contribution : 10.5281 % ||T1||/||T2|| : 2.9152 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 | 34 | | -0.663162 | | 3 3 | 1 1 | 39 | | 0.663162 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.073733 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073733 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.169934 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.074714 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.169934 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.074714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.189179 Printed all double excitations greater than 0.064894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3745 % Double Excitation Contribution : 12.6255 % ||T1||/||T2|| : 2.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.334388 | | 1 1 | 1 3 | 23 | | 0.823394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.127051 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.158258 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.158258 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.073237 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.123168 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.186949 Printed all double excitations greater than 0.071065 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1414384082 3.8487348678 2 0.1722325793 4.6866868885 3 0.3156043634 8.5880315903 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.797679975759792 @@ 1 2 -112.766885804679049 @@ 1 3 -112.623514020587379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2828 % Double Excitation Contribution (+/-): 2.0339 % / 0.6833 % ||T1||/||T2|| : 5.9835 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 | 34 | | 0.688435 | | 3 3 | 1 1 | 39 | | 0.688435 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.034668 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.034668 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6428 % Double Excitation Contribution (+/-): 0.4704 % / 2.8868 % ||T1||/||T2|| : 5.3653 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 | 34 | | 0.689171 | | 3 3 | 1 1 | 39 | | -0.689171 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.137671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7010 % Double Excitation Contribution (+/-): 0.8074 % / 1.4916 % ||T1||/||T2|| : 6.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.203364 | | 1 1 | 1 3 | 23 | | 0.947932 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.050150 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.063038 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.050150 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.063038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2244355630 6.1072023346 2 0.3765952664 10.2476784862 3 0.4441828439 12.0868300239 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.714682820989395 @@ 2 2 -112.562523117547713 @@ 2 3 -112.494935540104322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3047 % Double Excitation Contribution : 9.6953 % ||T1||/||T2|| : 3.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.939352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093204 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.125322 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.148495 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.095642 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.084633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.190058 Printed all double excitations greater than 0.062274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8904 % Double Excitation Contribution : 8.1096 % ||T1||/||T2|| : 3.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.947131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.161717 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.129661 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.071100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191719 Printed all double excitations greater than 0.056955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3521 % Double Excitation Contribution : 23.6479 % ||T1||/||T2|| : 1.7969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.267121 | | 2 1 | 1 2 | 6 | | 0.811054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | -0.102902 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102571 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131303 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.141786 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.271923 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.229618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.174759 Printed all double excitations greater than 0.097258 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818108710 4.9473254657 2 0.3294275369 8.9641792759 3 0.3542124754 9.6386117613 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.757307512919894 @@ 2 2 -112.609690847068237 @@ 2 3 -112.584905908525201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5571 % Double Excitation Contribution (+/-): 0.7091 % / 1.7338 % ||T1||/||T2|| : 6.3194 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 | 6 | | -0.238155 | | 2 1 | 1 3 | 11 | | 0.947253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.034983 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.050042 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065364 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048977 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.033110 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.033475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2220 % Double Excitation Contribution (+/-): 0.6366 % / 2.1414 % ||T1||/||T2|| : 5.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.872895 | | 2 1 | 1 2 | 6 | | 0.431146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.072401 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.049024 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055538 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.044924 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.035983 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.046271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution (+/-): 0.8576 % / 2.6538 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.794155 | | 2 1 | 1 2 | 6 | | -0.538029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048395 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053630 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.044154 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051131 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.051264 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.057583 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.072164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2244355630 6.1072023346 2 0.3765952664 10.2476784862 3 0.4441828439 12.0868300239 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.714682820989395 @@ 3 2 -112.562523117547713 @@ 3 3 -112.494935540104322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3047 % Double Excitation Contribution : 9.6953 % ||T1||/||T2|| : 3.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.939352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093204 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.148495 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084633 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.125322 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.095642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.190058 Printed all double excitations greater than 0.062274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8904 % Double Excitation Contribution : 8.1096 % ||T1||/||T2|| : 3.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.947131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.129661 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.161717 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.071100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191719 Printed all double excitations greater than 0.056955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3521 % Double Excitation Contribution : 23.6479 % ||T1||/||T2|| : 1.7969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.267121 | | 3 1 | 1 2 | 6 | | 0.811054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | -0.102902 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.141786 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131303 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.229618 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102571 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.271923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.174759 Printed all double excitations greater than 0.097258 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818108710 4.9473254657 2 0.3294275369 8.9641792759 3 0.3542124754 9.6386117613 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.757307512919894 @@ 3 2 -112.609690847068237 @@ 3 3 -112.584905908525201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5571 % Double Excitation Contribution (+/-): 0.7091 % / 1.7338 % ||T1||/||T2|| : 6.3194 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 | 6 | | -0.238155 | | 3 1 | 1 3 | 11 | | 0.947253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.034983 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048977 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.065364 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.033110 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.033475 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.050042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2220 % Double Excitation Contribution (+/-): 0.6366 % / 2.1414 % ||T1||/||T2|| : 5.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.872895 | | 3 1 | 1 2 | 6 | | 0.431146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055538 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.072401 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.046271 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.044924 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.035983 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.049024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution (+/-): 0.8576 % / 2.6538 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.794155 | | 3 1 | 1 2 | 6 | | -0.538029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048395 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051131 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053630 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.072164 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.051264 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.057583 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.044154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972287627 5.3668676403 2 0.2112488061 5.7483724280 3 0.7350806374 20.0025616497 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.741889621222867 @@ 4 2 -112.727869577818964 @@ 4 3 -112.204037746566570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9642 % Double Excitation Contribution : 13.0358 % ||T1||/||T2|| : 2.5829 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 | 12 | | 0.653893 | | 3 2 | 1 1 | 7 | | -0.653836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.149855 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.149860 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.149870 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.149871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.186509 Printed all double excitations greater than 0.072210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1325 % Double Excitation Contribution : 15.8675 % ||T1||/||T2|| : 2.3027 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 | 12 | | 0.642998 | | 3 2 | 1 1 | 7 | | 0.643141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.171014 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.158593 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.158550 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.170984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.183448 Printed all double excitations greater than 0.079668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6915 % Double Excitation Contribution : 23.3085 % ||T1||/||T2|| : 1.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | -0.594235 | | 3 2 | 2 1 | 8 | | -0.594120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.194944 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.099226 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.099218 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.195060 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.194979 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.195096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.175147 Printed all double excitations greater than 0.096558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.1722380263 4.6868351091 2 0.1936687385 5.2699944530 3 0.7370614274 20.0564616873 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.766880357672548 @@ 4 2 -112.745449645459317 @@ 4 3 -112.202056956568114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6429 % Double Excitation Contribution (+/-): 0.4704 % / 2.8867 % ||T1||/||T2|| : 5.3654 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 | 12 | | 0.689117 | | 3 2 | 1 1 | 7 | | 0.689223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.072102 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065583 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.065569 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.072092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7172 % Double Excitation Contribution (+/-): 0.5095 % / 3.7733 % ||T1||/||T2|| : 4.7275 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 | 12 | | 0.686057 | | 3 2 | 1 1 | 7 | | -0.685976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.084696 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.071552 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.071556 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.084707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4844 % Double Excitation Contribution (+/-): 1.8819 % / 6.6336 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | -0.653854 | | 3 2 | 2 1 | 8 | | -0.651524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.102175 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.063276 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.074417 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.063655 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.102181 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.074684 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.102551 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.102537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9391183839687898 Iter. 1: Coupled cluster CCSD energy : -112.6764705814380818 Iter. 2: Coupled cluster CCSD energy : -112.7969135920486394 Iter. 3: Coupled cluster CCSD energy : -112.8238083581642854 Iter. 4: Coupled cluster CCSD energy : -112.8205874226808163 Iter. 5: Coupled cluster CCSD energy : -112.8149445238731374 Iter. 6: Coupled cluster CCSD energy : -112.8132954156749292 Iter. 7: Coupled cluster CCSD energy : -112.8125656283760208 Iter. 8: Coupled cluster CCSD energy : -112.8123995436216518 Iter. 9: Coupled cluster CCSD energy : -112.8123472932514488 Iter. 10: Coupled cluster CCSD energy : -112.8123758820943152 Iter. 11: Coupled cluster CCSD energy : -112.8123589233369444 Iter. 12: Coupled cluster CCSD energy : -112.8123540765635369 Iter. 13: Coupled cluster CCSD energy : -112.8123539382549581 Iter. 14: Coupled cluster CCSD energy : -112.8123541934500338 Iter. 15: Coupled cluster CCSD energy : -112.8123545027551700 Iter. 16: Coupled cluster CCSD energy : -112.8123547407828084 Iter. 17: Coupled cluster CCSD energy : -112.8123547111505331 Iter. 18: Coupled cluster CCSD energy : -112.8123547488825267 Iter. 19: Coupled cluster CCSD energy : -112.8123547477609634 CCSD energy converged to within 0.10D-07 is -112.812354747761 Final 2-norm of the CC vector function: 1.29261564D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4438477785 Total RSTAR energy: -112.9391183840 Total CCSD energy: -112.8123547478 +--------------------------------------------+ ! 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: 1937 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 0.1055692940 2.8726866189 2 0.2069509974 5.6314231017 3 0.4767268369 12.9723971234 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.706785453796002 @@ 1 2 -112.605403750403511 @@ 1 3 -112.335627910811510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0873 % Double Excitation Contribution : 9.9127 % ||T1||/||T2|| : 3.0146 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 | 34 | | -0.666581 | | 3 3 | 1 1 | 39 | | 0.666581 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.075337 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.075337 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.169445 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.169445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.189829 Printed all double excitations greater than 0.062969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7895 % Double Excitation Contribution : 10.2105 % ||T1||/||T2|| : 2.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.449130 | | 2 2 | 1 1 | 34 | | 0.580827 | | 3 3 | 1 1 | 39 | | 0.580827 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.142856 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.147500 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.142856 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.092228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189515 Printed all double excitations greater than 0.063908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8770 % Double Excitation Contribution : 98.1230 % ||T1||/||T2|| : 0.1383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.093925 | | 1 1 | 1 3 | 23 | | -0.048065 | | 1 1 | 2 3 | 24 | | -0.062405 | | 1 1 | 6 3 | 28 | | -0.034195 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.290093 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593681 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.290093 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.593681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.027401 Printed all double excitations greater than 0.198114 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.0563654747 1.5337825878 2 0.0834340730 2.2703566156 3 0.2557974194 6.9606018585 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.755989273078882 @@ 1 2 -112.728920674798729 @@ 1 3 -112.556557328387726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0215 % Double Excitation Contribution (+/-): 1.0765 % / 0.9019 % ||T1||/||T2|| : 7.0387 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 | 34 | | 0.690890 | | 3 3 | 1 1 | 39 | | 0.690890 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039625 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043241 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.039625 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043241 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.076243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3776 % Double Excitation Contribution (+/-): 0.2949 % / 2.3275 % ||T1||/||T2|| : 6.0937 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 | 34 | | 0.692861 | | 3 3 | 1 1 | 39 | | -0.692861 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.046599 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.046599 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.113223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5834 % Double Excitation Contribution (+/-): 0.2708 % / 1.1457 % ||T1||/||T2|| : 8.3423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968460 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.027011 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.039818 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027184 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.027011 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.039818 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023804 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1527740751 4.1571940536 2 0.2741906973 7.4611084107 3 0.3865575530 10.5187660934 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.659580672706980 @@ 2 2 -112.538164050472247 @@ 2 3 -112.425797194782746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1584 % Double Excitation Contribution : 8.8416 % ||T1||/||T2|| : 3.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.091149 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074029 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.060497 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.169775 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.093832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5249 % Double Excitation Contribution : 10.4751 % ||T1||/||T2|| : 2.9234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.933355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.211337 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.114655 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.095885 | | 3 3 2 1 | 4 2 1 3 | 10 12 | 1390 | -0.067878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1590 % Double Excitation Contribution : 60.8410 % ||T1||/||T2|| : 0.8023 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 | 6 | | 0.601545 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.327957 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.444470 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.169020 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.256685 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.346309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.125154 Printed all double excitations greater than 0.156001 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1111683278 3.0250440796 2 0.2325473862 6.3279362736 3 0.2987596740 8.1296642754 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.701186419965950 @@ 2 2 -112.579807361534449 @@ 2 3 -112.513595073770077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1661 % Double Excitation Contribution (+/-): 0.2619 % / 1.5720 % ||T1||/||T2|| : 7.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.966354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035159 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.029019 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.066003 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.041847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5508 % Double Excitation Contribution (+/-): 0.2073 % / 2.2419 % ||T1||/||T2|| : 6.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.963989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.099996 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.031973 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.065245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1607 % Double Excitation Contribution (+/-): 0.6911 % / 10.1482 % ||T1||/||T2|| : 2.8681 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 | 6 | | -0.902103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.068771 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103998 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.091508 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.117525 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.155422 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.162737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.188850 Printed all double excitations greater than 0.065846 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1527740751 4.1571940536 2 0.2741906973 7.4611084107 3 0.3865575530 10.5187660934 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.659580672706980 @@ 3 2 -112.538164050472247 @@ 3 3 -112.425797194782746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1584 % Double Excitation Contribution : 8.8416 % ||T1||/||T2|| : 3.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.091149 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.060497 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074029 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.093832 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.169775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5249 % Double Excitation Contribution : 10.4751 % ||T1||/||T2|| : 2.9234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.933355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.114655 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.211337 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.095885 | | 4 1 1 2 | 2 6 2 1 | 4 21 | 1528 | -0.067878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1590 % Double Excitation Contribution : 60.8410 % ||T1||/||T2|| : 0.8023 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 | 6 | | 0.601545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.327957 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.169020 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.444470 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.346309 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.256685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.125154 Printed all double excitations greater than 0.156001 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1111683278 3.0250440796 2 0.2325473862 6.3279362736 3 0.2987596740 8.1296642754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.701186419965950 @@ 3 2 -112.579807361534449 @@ 3 3 -112.513595073770077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1661 % Double Excitation Contribution (+/-): 0.2619 % / 1.5720 % ||T1||/||T2|| : 7.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.966354 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041847 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035159 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.029019 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.066003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5508 % Double Excitation Contribution (+/-): 0.2073 % / 2.2419 % ||T1||/||T2|| : 6.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.963989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.065245 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.099996 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.031973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1607 % Double Excitation Contribution (+/-): 0.6911 % / 10.1482 % ||T1||/||T2|| : 2.8681 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 | 6 | | -0.902103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.091508 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103998 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.117525 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.068771 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.162737 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.155422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.188850 Printed all double excitations greater than 0.065846 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.1028191738 2.7978520415 2 0.1055660821 2.8725992191 3 0.4530841107 12.3290458165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.709535573996263 @@ 4 2 -112.706788665677209 @@ 4 3 -112.359270637032367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3369 % Double Excitation Contribution : 11.6631 % ||T1||/||T2|| : 2.7521 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 | 12 | | 0.660105 | | 3 2 | 1 1 | 7 | | -0.660105 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.141532 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.078688 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.141532 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.141532 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.078688 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.141532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.187975 Printed all double excitations greater than 0.068303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9641 % Double Excitation Contribution : 15.0359 % ||T1||/||T2|| : 2.3771 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 | 12 | | 0.647351 | | 3 2 | 1 1 | 7 | | 0.647351 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.171329 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.157766 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.157766 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.171329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.184352 Printed all double excitations greater than 0.077552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4073 % Double Excitation Contribution : 99.5927 % ||T1||/||T2|| : 0.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.062409 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.234774 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.234774 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.895869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.012764 Printed all double excitations greater than 0.199592 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.0834362547 2.2704159831 2 0.0964369992 2.6241842376 3 0.4074405789 11.0870221364 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.728918493081494 @@ 4 2 -112.715917748550453 @@ 4 3 -112.404914168816802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3777 % Double Excitation Contribution (+/-): 0.2949 % / 2.3274 % ||T1||/||T2|| : 6.0937 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 | 12 | | 0.692835 | | 3 2 | 1 1 | 7 | | 0.692889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063120 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046603 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050113 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050108 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046597 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5174 % Double Excitation Contribution (+/-): 0.2573 % / 3.2253 % ||T1||/||T2|| : 5.2644 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 | 12 | | 0.690085 | | 3 2 | 1 1 | 7 | | -0.690080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.079925 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.044443 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.059288 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.059288 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.044448 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.079929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0087 % Double Excitation Contribution (+/-): 6.0851 % / 93.9062 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.005184 | | 2 3 | 3 1 | 14 | | 0.003714 | | 3 2 | 2 1 | 8 | | -0.005189 | | 3 2 | 3 1 | 9 | | -0.003714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.251979 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.233061 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.251982 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.859536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.001867 Printed all double excitations greater than 0.199991 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.8123547477609634 Iter. 1: Coupled cluster CC3 energy : -112.8883870405049521 Iter. 2: Coupled cluster CC3 energy : -112.8795503732849141 Iter. 3: Coupled cluster CC3 energy : -112.8953383243973718 Iter. 4: Coupled cluster CC3 energy : -112.9019923355846089 Iter. 5: Coupled cluster CC3 energy : -112.9014563324344493 Iter. 6: Coupled cluster CC3 energy : -112.9016886694686832 Iter. 7: Coupled cluster CC3 energy : -112.9016868106602800 Iter. 8: Coupled cluster CC3 energy : -112.9017382468796882 Iter. 9: Coupled cluster CC3 energy : -112.9017243955753571 Iter. 10: Coupled cluster CC3 energy : -112.9017275751855465 Iter. 11: Coupled cluster CC3 energy : -112.9017264571817236 Iter. 12: Coupled cluster CC3 energy : -112.9017286731176881 Iter. 13: Coupled cluster CC3 energy : -112.9017300546984046 Iter. 14: Coupled cluster CC3 energy : -112.9017303223693176 Iter. 15: Coupled cluster CC3 energy : -112.9017303550386089 Iter. 16: Coupled cluster CC3 energy : -112.9017303506837919 CC3 energy converged to within 0.10D-07 is -112.901730350684 Final 2-norm of the CC vector function: 8.18465796D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4438477785 Total RSTAR energy: -112.8123547478 Total CC3 energy: -112.9017303507 +--------------------------------------------+ ! 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: 1937 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 2 2.18646635D-01 3.62941927D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.18646635D-01-3.62941927D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14848278 2 0.21864663 3 0.21864663 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03629419 3 -0.03629419 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.89793653D-01 4.67973266D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.89793653D-01-4.67973266D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14652654 2 0.18979365 3 0.18979365 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04679733 3 -0.04679733 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.69815666D-01 4.28468752D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.69815666D-01-4.28468752D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14658302 2 0.16981567 3 0.16981567 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04284688 3 -0.04284688 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.64628316D-01 3.97491411D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.64628316D-01-3.97491411D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14698093 2 0.16462832 3 0.16462832 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03974914 3 -0.03974914 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63771040D-01 3.52201826D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63771040D-01-3.52201826D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14695730 2 0.16377104 3 0.16377104 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03522018 3 -0.03522018 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63943025D-01 3.41460198D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63943025D-01-3.41460198D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14695982 2 0.16394303 3 0.16394303 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03414602 3 -0.03414602 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63960741D-01 3.41616076D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63960741D-01-3.41616076D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16396074 3 0.16396074 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03416161 3 -0.03416161 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.64002559D-01 3.41496906D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.64002559D-01-3.41496906D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16400256 3 0.16400256 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03414969 3 -0.03414969 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63899872D-01 3.41925358D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63899872D-01-3.41925358D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16389987 3 0.16389987 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03419254 3 -0.03419254 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63776570D-01 3.42411658D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63776570D-01-3.42411658D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16377657 3 0.16377657 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03424117 3 -0.03424117 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63726467D-01 3.42549065D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63726467D-01-3.42549065D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16372647 3 0.16372647 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03425491 3 -0.03425491 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63412152D-01 3.42896239D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63412152D-01-3.42896239D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16341215 3 0.16341215 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03428962 3 -0.03428962 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63459537D-01 3.43237137D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63459537D-01-3.43237137D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16345954 3 0.16345954 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432371 3 -0.03432371 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63399551D-01 3.42912222D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63399551D-01-3.42912222D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16339955 3 0.16339955 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03429122 3 -0.03429122 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63369891D-01 3.43085693D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63369891D-01-3.43085693D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16336989 3 0.16336989 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03430857 3 -0.03430857 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63373620D-01 3.43144260D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63373620D-01-3.43144260D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16337362 3 0.16337362 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431443 3 -0.03431443 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63376774D-01 3.43097131D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63376774D-01-3.43097131D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16337677 3 0.16337677 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03430971 3 -0.03430971 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63370688D-01 3.43158835D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63370688D-01-3.43158835D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16337069 3 0.16337069 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431588 3 -0.03431588 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63390556D-01 3.43173273D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63390556D-01-3.43173273D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16339056 3 0.16339056 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431733 3 -0.03431733 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63407818D-01 3.43154073D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63407818D-01-3.43154073D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16340782 3 0.16340782 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431541 3 -0.03431541 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63405557D-01 3.43173397D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63405557D-01-3.43173397D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16340556 3 0.16340556 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431734 3 -0.03431734 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63396922D-01 3.43178088D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63396922D-01-3.43178088D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16339692 3 0.16339692 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431781 3 -0.03431781 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63391379D-01 3.43196823D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63391379D-01-3.43196823D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16339138 3 0.16339138 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431968 3 -0.03431968 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63392848D-01 3.43218678D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63392848D-01-3.43218678D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16339285 3 0.16339285 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432187 3 -0.03432187 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63395669D-01 3.43215480D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63395669D-01-3.43215480D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16339567 3 0.16339567 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432155 3 -0.03432155 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63406152D-01 3.43211602D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63406152D-01-3.43211602D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16340615 3 0.16340615 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432116 3 -0.03432116 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63414473D-01 3.43224734D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63414473D-01-3.43224734D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16341447 3 0.16341447 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432247 3 -0.03432247 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63422622D-01 3.43214792D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63422622D-01-3.43214792D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342262 3 0.16342262 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432148 3 -0.03432148 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63423681D-01 3.43192391D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63423681D-01-3.43192391D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342368 3 0.16342368 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431924 3 -0.03431924 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63428977D-01 3.43230226D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63428977D-01-3.43230226D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342898 3 0.16342898 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432302 3 -0.03432302 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63429293D-01 3.43240011D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63429293D-01-3.43240011D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342929 3 0.16342929 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432400 3 -0.03432400 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63426756D-01 3.43251663D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63426756D-01-3.43251663D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342676 3 0.16342676 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432517 3 -0.03432517 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63420896D-01 3.43276729D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63420896D-01-3.43276729D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342090 3 0.16342090 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432767 3 -0.03432767 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63427794D-01 3.43262453D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63427794D-01-3.43262453D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342779 3 0.16342779 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432625 3 -0.03432625 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63423896D-01 3.43214729D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63423896D-01-3.43214729D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342390 3 0.16342390 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03432147 3 -0.03432147 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63425444D-01 3.43149354D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63425444D-01-3.43149354D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342544 3 0.16342544 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431494 3 -0.03431494 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63424330D-01 3.43133885D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63424330D-01-3.43133885D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342433 3 0.16342433 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431339 3 -0.03431339 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63429204D-01 3.43160877D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63429204D-01-3.43160877D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694618 2 0.16342920 3 0.16342920 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03431609 3 -0.03431609 ==== 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 14:41:41 2019 Host name : nazare072.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 6 minutes 5 seconds Total wall time used in DALTON: 41.92 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 ========================