************************************************************************ *************** 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 14:40:49 2019 Host name : nazare079.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 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.28594782 Isotope 1 6 : 0.00000000 0.00000000 -1.71405218 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 -1.7140521770 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.279406 0.000000 1.000000 0.000000 IC 17.279406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 29247.48 MHz ( 0.975591 cm-1) @ Nuclear repulsion energy : 16.000000000000 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 0.00326952 0.00831030 0.02772016 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: 0.04 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 -20.681852 -11.339772 -1.395551 -0.804454 -0.522498 -0.260772 Huckel EWMO eigenvalues for symmetry : 2 -0.653420 -0.369680 Huckel EWMO eigenvalues for symmetry : 3 -0.653420 -0.369680 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:40:49 2019 Host name : nazare079.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 -112.285762703 1.86D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.998275 @ MULPOP C 0.85; O -0.85; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.299753796 2.00D+00 -1.40D-02 5 1 1 0 Virial theorem: -V/T = 2.022634 @ MULPOP C -0.30; O 0.30; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.495190289 2.46D-01 -1.95D-01 5 1 1 0 Virial theorem: -V/T = 2.010754 @ MULPOP C 0.28; O -0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.501345497 8.92D-02 -6.16D-03 5 1 1 0 Virial theorem: -V/T = 2.009510 @ MULPOP C 0.41; O -0.41; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.503042911 5.13D-02 -1.70D-03 5 1 1 0 Virial theorem: -V/T = 2.009483 @ MULPOP C 0.42; O -0.42; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.504229885 1.83D-02 -1.19D-03 5 1 1 0 Virial theorem: -V/T = 2.009392 @ MULPOP C 0.42; O -0.42; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.504408830 2.17D-03 -1.79D-04 5 1 1 0 Virial theorem: -V/T = 2.009267 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.504410223 4.62D-04 -1.39D-06 5 1 1 0 Virial theorem: -V/T = 2.009258 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.504410257 1.06D-04 -3.32D-08 5 1 1 0 Virial theorem: -V/T = 2.009255 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.504410257 8.68D-06 -7.21D-10 5 1 1 0 Virial theorem: -V/T = 2.009254 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.504410257 2.57D-06 -7.28D-12 5 1 1 0 Virial theorem: -V/T = 2.009254 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.504410257 5.79D-07 -1.02D-12 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.504410257262 5.79D-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 -20.64546494 -11.51406093 -1.27787897 -0.79717782 -0.52378162 0.24105709 0.59576672 0.61993002 1.19503505 1.31555178 1.67515438 1.85054339 2.50154966 2.95773029 3.48436176 5.83400948 2 B1 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226 3.09137095 3 B2 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226 3.09137095 4 A2 1.31555178 2.95773029 E(LUMO) : 0.01194667 au (symmetry 2) - E(HOMO) : -0.49097623 au (symmetry 3) ------------------------------------------ gap : 0.50292290 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.036 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.504410257262 @ Nuclear repulsion: 16.000000000000 @ Electronic energy: -128.504410257262 @ Final gradient norm: 0.000000579328 Date and time (Linux) : Wed Oct 9 14:40:49 2019 Host name : nazare079.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 -0.0000 0.9997 -0.0015 0.0232 0.0003 -0.0006 -0.4993 2 C :s 0.0001 -0.0005 0.2791 0.9940 0.2834 0.3522 -2.1072 3 C :s 0.0011 0.0028 -0.0739 -0.1488 0.1259 0.3767 2.9008 4 C :pz 0.0004 0.0022 0.1542 -0.0336 -0.7084 0.6060 0.8830 5 C :pz 0.0006 -0.0013 -0.0468 -0.0250 0.1106 0.6489 -0.9594 6 C :dxx -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358 7 C :dyy -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358 8 C :dzz 0.0000 -0.0003 0.0163 0.0091 -0.0309 -0.0176 -0.1812 9 O :s 1.0003 0.0001 -0.0043 -0.0029 -0.0003 0.0271 -0.0374 10 O :s 0.0022 0.0006 0.8959 -0.3652 0.1414 -0.2366 -0.2029 11 O :s -0.0010 -0.0005 -0.0127 -0.0561 0.0754 -0.6155 0.1928 12 O :pz -0.0016 -0.0004 -0.0749 -0.3181 0.6100 0.5887 0.1172 13 O :pz 0.0018 0.0006 0.0042 0.0154 0.0172 0.3936 -0.0242 14 O :dxx -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119 15 O :dyy -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119 16 O :dzz -0.0007 -0.0001 0.0043 0.0107 -0.0130 0.0109 -0.0072 Orbital 8 9 10 11 12 13 14 1 C :s 0.4035 -0.0559 0.0000 -0.0405 0.2400 0.1850 -0.0000 2 C :s 1.7052 -0.1984 0.0000 0.0348 0.9405 2.6078 -0.0000 3 C :s -2.5350 -0.0813 -0.0000 -0.0418 -2.0681 0.2931 0.0000 4 C :pz 1.1510 -0.3233 0.0000 -0.3428 -0.2431 0.0585 -0.0000 5 C :pz -1.8125 0.0281 -0.0000 0.1101 -1.0991 0.1647 0.0000 6 C :dxx 0.1009 0.0909 -0.4992 -0.2909 0.2332 -0.7677 -0.0308 7 C :dyy 0.1009 0.0909 0.4992 -0.2909 0.2332 -0.7677 0.0308 8 C :dzz 0.0705 -0.2832 -0.0000 0.2832 -0.5545 -0.7005 0.0000 9 O :s -0.0410 0.1947 -0.0000 -0.3260 -0.6427 0.1384 -0.0000 10 O :s -0.0452 0.9801 -0.0000 -1.4291 -2.3938 0.6236 -0.0000 11 O :s 0.8710 -0.9543 -0.0000 1.7994 4.4425 -0.9427 0.0000 12 O :pz 0.3648 1.0295 -0.0000 0.9683 0.0001 -0.2336 0.0000 13 O :pz -0.4863 -1.6308 0.0000 -1.1610 -1.1037 0.2631 -0.0000 14 O :dxx -0.0253 0.0668 -0.0175 -0.0648 -0.0906 0.0455 0.4999 15 O :dyy -0.0253 0.0668 0.0175 -0.0648 -0.0906 0.0455 -0.4999 16 O :dzz 0.0256 0.0367 0.0000 -0.0937 -0.2421 -0.0515 -0.0000 Orbital 15 1 C :s 0.0726 2 C :s 0.6319 3 C :s -0.5118 4 C :pz -0.5442 5 C :pz -0.2365 6 C :dxx -0.0675 7 C :dyy -0.0675 8 C :dzz -0.5600 9 O :s -0.2701 10 O :s -1.0142 11 O :s 1.7930 12 O :pz 0.0704 13 O :pz -0.7856 14 O :dxx -0.3196 15 O :dyy -0.3196 16 O :dzz 0.6048 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246 2 C :px -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139 3 C :dxz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089 4 O :px -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958 5 O :px -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083 6 O :dxz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246 2 C :py -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139 3 C :dyz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089 4 O :py -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958 5 O :py -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083 6 O :dyz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9985 -0.0615 2 O :dxy -0.0351 0.9997 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:40:49 2019 Host name : nazare079.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 -20.6455 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5141 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 : -112.8740445640640644 Iter. 1: Coupled cluster CC2 energy : -112.8643333914436084 Iter. 2: Coupled cluster CC2 energy : -112.9049207505857595 Iter. 3: Coupled cluster CC2 energy : -112.9562536699705930 Iter. 4: Coupled cluster CC2 energy : -112.9504745479503640 Iter. 5: Coupled cluster CC2 energy : -112.9492613911066599 Iter. 6: Coupled cluster CC2 energy : -112.9502247403400048 Iter. 7: Coupled cluster CC2 energy : -112.9503815248171321 Iter. 8: Coupled cluster CC2 energy : -112.9502741320986559 Iter. 9: Coupled cluster CC2 energy : -112.9502879521190835 Iter. 10: Coupled cluster CC2 energy : -112.9502831107942171 Iter. 11: Coupled cluster CC2 energy : -112.9502886205965950 Iter. 12: Coupled cluster CC2 energy : -112.9502891995441303 Iter. 13: Coupled cluster CC2 energy : -112.9502896997488364 Iter. 14: Coupled cluster CC2 energy : -112.9502900734674711 Iter. 15: Coupled cluster CC2 energy : -112.9502901686563376 Iter. 16: Coupled cluster CC2 energy : -112.9502902005479683 Iter. 17: Coupled cluster CC2 energy : -112.9502901958732650 CC2 energy converged to within 0.10D-07 is -112.950290195873 Final 2-norm of the CC vector function: 4.54350928D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5044102573 Total MP2 energy: -112.8740445641 Total CC2 energy: -112.9502901959 +--------------------------------------------+ ! 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 0.2116779218 5.7600492588 2 0.2389806548 6.5029944162 3 0.4857975167 13.2192228751 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.738612274073986 @@ 1 2 -112.711309541084717 @@ 1 3 -112.464492679174441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9123 % Double Excitation Contribution : 8.0877 % ||T1||/||T2|| : 3.3711 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 | | 0.672382 | | 3 3 | 1 1 | 39 | | -0.672382 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063520 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.063520 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.145788 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.060375 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.145788 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.060375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191742 Printed all double excitations greater than 0.056878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7691 % Double Excitation Contribution : 14.2309 % ||T1||/||T2|| : 2.4550 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 | | 0.274605 | | 2 2 | 1 1 | 34 | | 0.613386 | | 3 3 | 1 1 | 39 | | 0.613386 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.144770 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.241869 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.144770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.185223 Printed all double excitations greater than 0.075448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2856 % Double Excitation Contribution : 9.7144 % ||T1||/||T2|| : 3.0486 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 | | 0.250528 | | 1 1 | 1 3 | 23 | | 0.867340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.106383 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.133629 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.133629 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.065759 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.110178 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062336 -------------------------- 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 0.1443624239 3.9283013825 2 0.1742393732 4.7412945281 3 0.3522372761 9.5848638528 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.805927771962857 @@ 1 2 -112.776050822693506 @@ 1 3 -112.598052919781352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8470 % Double Excitation Contribution (+/-): 1.5228 % / 0.6302 % ||T1||/||T2|| : 6.7415 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 | | 0.691107 | | 3 3 | 1 1 | 39 | | 0.691107 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.030196 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.030196 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.100706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3893 % Double Excitation Contribution (+/-): 0.4142 % / 2.1965 % ||T1||/||T2|| : 6.1077 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 | | 0.691801 | | 3 3 | 1 1 | 39 | | -0.691801 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.117383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2331 % Double Excitation Contribution (+/-): 0.5954 % / 1.1715 % ||T1||/||T2|| : 7.4564 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 | | 0.958488 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.043527 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.054633 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.043527 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.054633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026585 ******************************************************************************* -------------------------- 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 0.2193822843 5.9696956283 2 0.4105114275 11.1705841760 3 0.4484038018 12.2016881308 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.730907911523516 @@ 2 2 -112.539778768384807 @@ 2 3 -112.501886394117307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2041 % Double Excitation Contribution : 7.7959 % ||T1||/||T2|| : 3.4391 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 | | 0.951214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090339 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115816 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137320 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.075168 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.066830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8272 % Double Excitation Contribution : 7.1728 % ||T1||/||T2|| : 3.5974 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 | | 0.931000 | | 2 1 | 1 2 | 6 | | -0.196581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.146788 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.115912 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061625 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9337 % Double Excitation Contribution : 15.0663 % ||T1||/||T2|| : 2.3743 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 | | 0.450569 | | 2 1 | 1 2 | 6 | | 0.782187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.090270 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109006 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.219680 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.185180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.184319 Printed all double excitations greater than 0.077631 ******************************************************************************* -------------------------- 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 0.1734325644 4.7193401442 2 0.3417408970 9.2992428489 3 0.3790651431 10.3148872493 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.776857631480325 @@ 2 2 -112.608549298859785 @@ 2 3 -112.571225052778871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1684 % Double Excitation Contribution (+/-): 0.5382 % / 1.2933 % ||T1||/||T2|| : 7.3211 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 | | 0.200492 | | 2 1 | 1 3 | 11 | | 0.959575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.030077 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.043843 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057045 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.043018 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.029313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6550 % Double Excitation Contribution (+/-): 0.8254 % / 2.5196 % ||T1||/||T2|| : 5.3754 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 | | 0.460293 | | 2 1 | 1 2 | 6 | | 0.845700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.047909 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.038929 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.070805 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.066890 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.085449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9697 % Double Excitation Contribution (+/-): 0.4889 % / 1.5414 % ||T1||/||T2|| : 6.9465 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 | | 0.944324 | | 2 1 | 1 2 | 6 | | -0.221183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.062588 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047936 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028498 ******************************************************************************* -------------------------- 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 0.2193822843 5.9696956283 2 0.4105114275 11.1705841760 3 0.4484038018 12.2016881308 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.730907911523516 @@ 3 2 -112.539778768384807 @@ 3 3 -112.501886394117321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2041 % Double Excitation Contribution : 7.7959 % ||T1||/||T2|| : 3.4391 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 | | 0.951214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090339 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137320 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066830 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.115816 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.075168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8272 % Double Excitation Contribution : 7.1728 % ||T1||/||T2|| : 3.5974 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 | | 0.931000 | | 3 1 | 1 2 | 6 | | -0.196581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.115912 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.146788 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061625 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9337 % Double Excitation Contribution : 15.0663 % ||T1||/||T2|| : 2.3743 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 | | 0.450569 | | 3 1 | 1 2 | 6 | | 0.782187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.090270 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109006 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.185180 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.219680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.184319 Printed all double excitations greater than 0.077631 ******************************************************************************* -------------------------- 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 0.1734325644 4.7193401442 2 0.3417408970 9.2992428489 3 0.3790651431 10.3148872493 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.776857631480325 @@ 3 2 -112.608549298859785 @@ 3 3 -112.571225052778885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1684 % Double Excitation Contribution (+/-): 0.5382 % / 1.2933 % ||T1||/||T2|| : 7.3211 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 | | 0.200492 | | 3 1 | 1 3 | 11 | | 0.959575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.030077 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043018 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057045 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.029313 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.043843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6550 % Double Excitation Contribution (+/-): 0.8254 % / 2.5196 % ||T1||/||T2|| : 5.3754 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 | | 0.460293 | | 3 1 | 1 2 | 6 | | 0.845700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.047909 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.038929 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.085449 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.070805 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.066890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9697 % Double Excitation Contribution (+/-): 0.4889 % / 1.5414 % ||T1||/||T2|| : 6.9465 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 | | 0.944324 | | 3 1 | 1 2 | 6 | | -0.221183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055185 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.062588 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028498 ******************************************************************************* -------------------------- 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 0.1989950251 5.4149300827 2 0.2116823543 5.7601698736 3 0.7534790915 20.5032090531 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.751295170816931 @@ 4 2 -112.738607841563805 @@ 4 3 -112.196811104368606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9334 % Double Excitation Contribution : 10.0666 % ||T1||/||T2|| : 2.9890 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 | | 0.665146 | | 3 2 | 1 1 | 7 | | -0.665043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.129238 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.129239 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129258 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.129260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.189666 Printed all double excitations greater than 0.063456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8803 % Double Excitation Contribution : 12.1197 % ||T1||/||T2|| : 2.6928 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 | | 0.657454 | | 3 2 | 1 1 | 7 | | 0.657483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.147636 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137494 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.137486 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.147629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.187489 Printed all double excitations greater than 0.069627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0338 % Double Excitation Contribution : 17.9662 % ||T1||/||T2|| : 2.1368 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 | | 0.624153 | | 3 2 | 2 1 | 8 | | 0.624339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.171478 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.172281 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.171433 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.172233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.181145 Printed all double excitations greater than 0.084773 ******************************************************************************* -------------------------- 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 0.1742414859 4.7413520171 2 0.1952510801 5.3130521570 3 0.7554543810 20.5569594151 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.776048710010087 @@ 4 2 -112.755039115811655 @@ 4 3 -112.194835814851501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3894 % Double Excitation Contribution (+/-): 0.4142 % / 2.1965 % ||T1||/||T2|| : 6.1078 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 | | 0.691792 | | 3 2 | 1 1 | 7 | | 0.691810 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.061316 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.056070 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.056062 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7354 % Double Excitation Contribution (+/-): 0.4495 % / 2.8151 % ||T1||/||T2|| : 5.4435 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 | | 0.689828 | | 3 2 | 1 1 | 7 | | -0.689805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.071924 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.061347 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061344 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.071929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8276 % Double Excitation Contribution (+/-): 1.4475 % / 4.7250 % ||T1||/||T2|| : 3.8989 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 | | 0.670152 | | 3 2 | 2 1 | 8 | | 0.669639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.087704 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.063374 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.088094 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.063424 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.087776 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.088162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193729 Printed all double excitations greater than 0.049689 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 : -112.9502901958732650 Iter. 1: Coupled cluster CCSD energy : -112.7846710343820718 Iter. 2: Coupled cluster CCSD energy : -112.8485342186114764 Iter. 3: Coupled cluster CCSD energy : -112.8661203363302548 Iter. 4: Coupled cluster CCSD energy : -112.8653506977707224 Iter. 5: Coupled cluster CCSD energy : -112.8634497693995087 Iter. 6: Coupled cluster CCSD energy : -112.8627433221225260 Iter. 7: Coupled cluster CCSD energy : -112.8623917162940273 Iter. 8: Coupled cluster CCSD energy : -112.8623237308814424 Iter. 9: Coupled cluster CCSD energy : -112.8623033477886111 Iter. 10: Coupled cluster CCSD energy : -112.8623132533285514 Iter. 11: Coupled cluster CCSD energy : -112.8623061913971100 Iter. 12: Coupled cluster CCSD energy : -112.8623049329333838 Iter. 13: Coupled cluster CCSD energy : -112.8623045789738626 Iter. 14: Coupled cluster CCSD energy : -112.8623045442589330 Iter. 15: Coupled cluster CCSD energy : -112.8623045022741280 Iter. 16: Coupled cluster CCSD energy : -112.8623045144056789 Iter. 17: Coupled cluster CCSD energy : -112.8623045133572873 CCSD energy converged to within 0.10D-07 is -112.862304513357 Final 2-norm of the CC vector function: 4.00203798D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5044102573 Total RSTAR energy: -112.9502901959 Total CCSD energy: -112.8623045134 +--------------------------------------------+ ! 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 0.1382799004 3.7627874977 2 0.2525211669 6.8714504924 3 0.5129437489 13.9579094301 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.724024612978880 @@ 1 2 -112.609783346505523 @@ 1 3 -112.349360764430855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1046 % Double Excitation Contribution : 8.8954 % ||T1||/||T2|| : 3.2003 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 | | 0.670075 | | 3 3 | 1 1 | 39 | | -0.670075 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.161549 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.161549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190897 Printed all double excitations greater than 0.059650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4675 % Double Excitation Contribution : 9.5325 % ||T1||/||T2|| : 3.0806 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 | | 0.448581 | | 2 2 | 1 1 | 34 | | 0.578972 | | 3 3 | 1 1 | 39 | | 0.578972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.137412 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.135351 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.137412 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190229 Printed all double excitations greater than 0.061750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5158 % Double Excitation Contribution : 63.4842 % ||T1||/||T2|| : 0.7584 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 | | 0.208088 | | 1 1 | 1 3 | 23 | | 0.481197 | | 2 2 | 1 1 | 34 | | -0.182224 | | 3 3 | 1 1 | 39 | | -0.182224 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.209732 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.439008 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.209732 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.439008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9026 Printed all single excitations greater than 0.120857 Printed all double excitations greater than 0.159354 -------------------------- 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 0.0850846465 2.3152710069 2 0.1140300369 3.1029151445 3 0.3176004337 8.6423474264 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.777219866835367 @@ 1 2 -112.748274476496476 @@ 1 3 -112.544704079668222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3401 % Double Excitation Contribution (+/-): 0.9088 % / 0.7511 % ||T1||/||T2|| : 7.6970 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 | | 0.692716 | | 3 3 | 1 1 | 39 | | 0.692716 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.032390 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034023 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.032390 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034023 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7590 % Double Excitation Contribution (+/-): 0.2439 % / 1.9971 % ||T1||/||T2|| : 6.6047 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 | | 0.693769 | | 3 3 | 1 1 | 39 | | -0.693769 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035647 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035647 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.106645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5465 % Double Excitation Contribution (+/-): 0.2655 % / 1.1880 % ||T1||/||T2|| : 8.2340 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 | | 0.961824 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027161 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043381 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027161 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043381 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.026344 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.026344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024112 ******************************************************************************* -------------------------- 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 0.1797540186 4.8913556622 2 0.3422701984 9.3136458734 3 0.3984903732 10.8434746504 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.682550494803294 @@ 2 2 -112.520034314916501 @@ 2 3 -112.463814140109335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7099 % Double Excitation Contribution : 7.2901 % ||T1||/||T2|| : 3.5661 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 | | 0.952408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092725 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062538 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084783 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.132065 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.054000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1034 % Double Excitation Contribution : 10.8966 % ||T1||/||T2|| : 2.8596 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 | | 0.914389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.187110 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102319 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.095368 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.096596 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.081915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188789 Printed all double excitations greater than 0.066020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6967 % Double Excitation Contribution : 51.3033 % ||T1||/||T2|| : 0.9743 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 | | 0.250245 | | 2 1 | 1 2 | 6 | | 0.634415 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.254080 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.439884 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181337 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.208097 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.325400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.139566 Printed all double excitations greater than 0.143253 ******************************************************************************* -------------------------- 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 0.1321771740 3.5967238654 2 0.2967508097 8.0750002986 3 0.3214170389 8.7462025381 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.730127339362738 @@ 2 2 -112.565553703613659 @@ 2 3 -112.540887474420543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3969 % Double Excitation Contribution (+/-): 0.2447 % / 1.3583 % ||T1||/||T2|| : 7.8346 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 | | 0.968817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027075 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041336 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.028325 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.055405 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.025681 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2409 % Double Excitation Contribution (+/-): 0.2300 % / 2.5291 % ||T1||/||T2|| : 5.9366 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 | | 0.869711 | | 2 1 | 1 2 | 6 | | 0.415072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.083864 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.052965 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.048866 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.042468 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5726 % Double Excitation Contribution (+/-): 0.5536 % / 6.8739 % ||T1||/||T2|| : 3.5304 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 | | 0.536237 | | 2 1 | 1 2 | 6 | | -0.768917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.071886 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.081611 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.056479 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.104356 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.110043 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.134828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054507 ******************************************************************************* -------------------------- 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 0.1797540186 4.8913556622 2 0.3422701984 9.3136458734 3 0.3984903732 10.8434746504 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.682550494803294 @@ 3 2 -112.520034314916501 @@ 3 3 -112.463814140109335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7099 % Double Excitation Contribution : 7.2901 % ||T1||/||T2|| : 3.5661 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 | | 0.952408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092725 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084783 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073232 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.062538 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.132065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.054000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1034 % Double Excitation Contribution : 10.8966 % ||T1||/||T2|| : 2.8596 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 | | 0.914389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.095368 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102319 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.187110 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.096596 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.081915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188789 Printed all double excitations greater than 0.066020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6967 % Double Excitation Contribution : 51.3033 % ||T1||/||T2|| : 0.9743 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 | | 0.250245 | | 3 1 | 1 2 | 6 | | 0.634415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.254080 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181337 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.439884 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.325400 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.208097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.139566 Printed all double excitations greater than 0.143253 ******************************************************************************* -------------------------- 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 0.1321771740 3.5967238654 2 0.2967508097 8.0750002986 3 0.3214170389 8.7462025381 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.730127339362738 @@ 3 2 -112.565553703613659 @@ 3 3 -112.540887474420529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3969 % Double Excitation Contribution (+/-): 0.2447 % / 1.3583 % ||T1||/||T2|| : 7.8346 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 | | 0.968817 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.025681 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041336 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.028325 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.055405 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027075 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2409 % Double Excitation Contribution (+/-): 0.2300 % / 2.5291 % ||T1||/||T2|| : 5.9366 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 | | 0.869711 | | 3 1 | 1 2 | 6 | | 0.415072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.052965 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.083864 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.048866 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.049135 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.042468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5726 % Double Excitation Contribution (+/-): 0.5536 % / 6.8739 % ||T1||/||T2|| : 3.5304 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 | | 0.536237 | | 3 1 | 1 2 | 6 | | -0.768917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.081611 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.071886 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.104356 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.056479 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.134828 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.110043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054507 ******************************************************************************* -------------------------- 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 0.1355754781 3.6891964234 2 0.1382802173 3.7627961207 3 0.4926310632 13.4051731333 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.726729035281338 @@ 4 2 -112.724024296091557 @@ 4 3 -112.369673450202058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7225 % Double Excitation Contribution : 10.2775 % ||T1||/||T2|| : 2.9547 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 | | 0.664978 | | 3 2 | 1 1 | 7 | | -0.664979 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.134356 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.134356 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.134356 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.134356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.189444 Printed all double excitations greater than 0.064117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3869 % Double Excitation Contribution : 13.6131 % ||T1||/||T2|| : 2.5191 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 | | 0.652496 | | 3 2 | 1 1 | 7 | | 0.652495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.163933 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.150686 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.150686 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.163933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.185889 Printed all double excitations greater than 0.073792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5168 % Double Excitation Contribution : 99.4832 % ||T1||/||T2|| : 0.0721 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 | | -0.069856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.199529 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.199529 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.913878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.014377 Printed all double excitations greater than 0.199483 ******************************************************************************* -------------------------- 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 0.1140384010 3.1031427451 2 0.1282872195 3.4908728186 3 0.4461271915 12.1397384158 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.748266112329389 @@ 4 2 -112.734017293872483 @@ 4 3 -112.416177321807922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7594 % Double Excitation Contribution (+/-): 0.2439 % / 1.9967 % ||T1||/||T2|| : 6.6054 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 | | 0.693749 | | 3 2 | 1 1 | 7 | | 0.693789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059741 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035656 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046885 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046884 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035651 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9217 % Double Excitation Contribution (+/-): 0.2207 % / 2.8575 % ||T1||/||T2|| : 5.6112 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 | | 0.691255 | | 3 2 | 1 1 | 7 | | -0.691199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.076076 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.055794 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055797 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.076080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1519 % Double Excitation Contribution (+/-): 6.8439 % / 93.0042 % ||T1||/||T2|| : 0.0390 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 | | -0.027112 | | 3 2 | 1 1 | 7 | | 0.027108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.211386 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.247708 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.211420 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.873777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.007795 Printed all double excitations greater than 0.199848 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 : -112.8623045133572873 Iter. 1: Coupled cluster CC3 energy : -112.9221298354110417 Iter. 2: Coupled cluster CC3 energy : -112.9129410630911821 Iter. 3: Coupled cluster CC3 energy : -112.9192538829214953 Iter. 4: Coupled cluster CC3 energy : -112.9217262423940866 Iter. 5: Coupled cluster CC3 energy : -112.9215913479749815 Iter. 6: Coupled cluster CC3 energy : -112.9217427801194873 Iter. 7: Coupled cluster CC3 energy : -112.9217493150693201 Iter. 8: Coupled cluster CC3 energy : -112.9217682974236396 Iter. 9: Coupled cluster CC3 energy : -112.9217644711120840 Iter. 10: Coupled cluster CC3 energy : -112.9217656286413529 Iter. 11: Coupled cluster CC3 energy : -112.9217652954053364 Iter. 12: Coupled cluster CC3 energy : -112.9217658891846696 Iter. 13: Coupled cluster CC3 energy : -112.9217660985126059 Iter. 14: Coupled cluster CC3 energy : -112.9217661619742756 Iter. 15: Coupled cluster CC3 energy : -112.9217661718003427 CC3 energy converged to within 0.10D-07 is -112.921766171800 Final 2-norm of the CC vector function: 7.28378201D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5044102573 Total RSTAR energy: -112.8623045134 Total CC3 energy: -112.9217661718 +--------------------------------------------+ ! 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 2.98615241D-01 2.78035079D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.98615241D-01-2.78035079D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16246540 2 0.29861524 3 0.29861524 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02780351 3 -0.02780351 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.90570592D-01 3.81526078D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.90570592D-01-3.81526078D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16265987 2 0.29057059 3 0.29057059 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03815261 3 -0.03815261 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.88353807D-01 3.86003225D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.88353807D-01-3.86003225D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16264457 2 0.28835381 3 0.28835381 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03860032 3 -0.03860032 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.88330838D-01 3.80532740D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.88330838D-01-3.80532740D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16264357 2 0.28833084 3 0.28833084 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03805327 3 -0.03805327 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87997097D-01 3.81258976D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87997097D-01-3.81258976D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28799710 3 0.28799710 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03812590 3 -0.03812590 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87844521D-01 3.80655797D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87844521D-01-3.80655797D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28784452 3 0.28784452 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03806558 3 -0.03806558 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87842263D-01 3.80388352D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87842263D-01-3.80388352D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28784226 3 0.28784226 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03803884 3 -0.03803884 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87846560D-01 3.80396041D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87846560D-01-3.80396041D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28784656 3 0.28784656 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03803960 3 -0.03803960 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87847486D-01 3.80356283D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87847486D-01-3.80356283D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28784749 3 0.28784749 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03803563 3 -0.03803563 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87855482D-01 3.80432295D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87855482D-01-3.80432295D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28785548 3 0.28785548 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03804323 3 -0.03804323 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87860704D-01 3.80355048D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87860704D-01-3.80355048D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28786070 3 0.28786070 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03803550 3 -0.03803550 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87855061D-01 3.80242083D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87855061D-01-3.80242083D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28785506 3 0.28785506 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03802421 3 -0.03802421 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87855834D-01 3.80157669D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87855834D-01-3.80157669D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28785583 3 0.28785583 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03801577 3 -0.03801577 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87855567D-01 3.80163695D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87855567D-01-3.80163695D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28785557 3 0.28785557 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03801637 3 -0.03801637 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87857660D-01 3.80166044D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87857660D-01-3.80166044D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28785766 3 0.28785766 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03801660 3 -0.03801660 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87949601D-01 3.79338261D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87949601D-01-3.79338261D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28794960 3 0.28794960 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03793383 3 -0.03793383 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87957643D-01 3.79219621D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87957643D-01-3.79219621D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795764 3 0.28795764 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03792196 3 -0.03792196 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87962262D-01 3.79198756D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87962262D-01-3.79198756D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28796226 3 0.28796226 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791988 3 -0.03791988 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87965698D-01 3.79203629D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87965698D-01-3.79203629D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28796570 3 0.28796570 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03792036 3 -0.03792036 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87960822D-01 3.79197505D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87960822D-01-3.79197505D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28796082 3 0.28796082 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791975 3 -0.03791975 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87956882D-01 3.79171181D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87956882D-01-3.79171181D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795688 3 0.28795688 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791712 3 -0.03791712 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87955915D-01 3.79178284D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87955915D-01-3.79178284D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795592 3 0.28795592 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791783 3 -0.03791783 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87955360D-01 3.79140029D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87955360D-01-3.79140029D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795536 3 0.28795536 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03791400 3 -0.03791400 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87956398D-01 3.79076332D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87956398D-01-3.79076332D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795640 3 0.28795640 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03790763 3 -0.03790763 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87954950D-01 3.79048430D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87954950D-01-3.79048430D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795495 3 0.28795495 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03790484 3 -0.03790484 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87957612D-01 3.78992614D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87957612D-01-3.78992614D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795761 3 0.28795761 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03789926 3 -0.03789926 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87950381D-01 3.78957189D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87950381D-01-3.78957189D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28795038 3 0.28795038 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03789572 3 -0.03789572 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87947487D-01 3.78930204D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87947487D-01-3.78930204D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28794749 3 0.28794749 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03789302 3 -0.03789302 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87941671D-01 3.78886873D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87941671D-01-3.78886873D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28794167 3 0.28794167 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788869 3 -0.03788869 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87937387D-01 3.78837176D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87937387D-01-3.78837176D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793739 3 0.28793739 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788372 3 -0.03788372 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87936080D-01 3.78845789D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87936080D-01-3.78845789D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793608 3 0.28793608 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788458 3 -0.03788458 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87937693D-01 3.78862453D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87937693D-01-3.78862453D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793769 3 0.28793769 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788625 3 -0.03788625 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87937273D-01 3.78846944D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87937273D-01-3.78846944D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793727 3 0.28793727 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788469 3 -0.03788469 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87936242D-01 3.78837204D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87936242D-01-3.78837204D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793624 3 0.28793624 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788372 3 -0.03788372 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87934264D-01 3.78836026D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87934264D-01-3.78836026D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793426 3 0.28793426 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788360 3 -0.03788360 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87932483D-01 3.78822850D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87932483D-01-3.78822850D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263914 2 0.28793248 3 0.28793248 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03788228 3 -0.03788228 ==== 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 14:41:30 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 5 minutes 58 seconds Total wall time used in DALTON: 40.52 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 ========================