************************************************************************ *************** 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 15:26:51 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-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-pVTZ 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 3.100 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 1.32881275 Isotope 1 6 : 0.00000000 0.00000000 -1.77118725 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 -1.7711872495 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.450566 0.000000 1.000000 0.000000 IC 18.450566 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 27390.98 MHz ( 0.913665 cm-1) @ Nuclear repulsion energy : 15.483870967742 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00337851 0.00858731 0.02864417 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 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 -20.681689 -11.339496 -1.379495 -0.803170 -0.528561 -0.272488 Huckel EWMO eigenvalues for symmetry : 2 -0.649012 -0.374088 Huckel EWMO eigenvalues for symmetry : 3 -0.649012 -0.374088 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:26:51 2019 Host name : nazare064.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** 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 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.244306551 2.14D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.994331 @ MULPOP C 1.00; O -1.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.193001996 2.49D+00 5.13D-02 5 1 1 0 Virial theorem: -V/T = 2.024841 @ MULPOP C -0.42; O 0.42; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.488886529 3.03D-01 -2.96D-01 5 1 1 0 Virial theorem: -V/T = 2.010776 @ MULPOP C 0.27; O -0.27; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.497430861 1.01D-01 -8.54D-03 5 1 1 0 Virial theorem: -V/T = 2.008867 @ MULPOP C 0.41; O -0.41; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.499575121 6.60D-02 -2.14D-03 5 1 1 0 Virial theorem: -V/T = 2.008826 @ MULPOP C 0.41; O -0.41; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.501722577 2.71D-02 -2.15D-03 5 1 1 0 Virial theorem: -V/T = 2.008743 @ MULPOP C 0.41; O -0.41; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.502217951 5.05D-03 -4.95D-04 5 1 1 0 Virial theorem: -V/T = 2.008498 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 8 -112.502227918 1.07D-03 -9.97D-06 5 1 1 0 Virial theorem: -V/T = 2.008475 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 9 -112.502228102 3.74D-04 -1.84D-07 5 1 1 0 Virial theorem: -V/T = 2.008465 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 10 -112.502228111 3.22D-05 -9.61D-09 5 1 1 0 Virial theorem: -V/T = 2.008463 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 11 -112.502228112 1.43D-05 -1.40D-10 5 1 1 0 Virial theorem: -V/T = 2.008463 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 12 -112.502228112 2.74D-06 -2.31D-11 5 1 1 0 Virial theorem: -V/T = 2.008463 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 13 -112.502228112 5.71D-07 -4.26D-13 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.502228111660 5.71D-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 -20.63667272 -11.52485263 -1.26015008 -0.80488790 -0.51730436 0.18989489 0.26944977 0.41077585 0.68588752 0.79507285 0.98470873 1.14726696 1.26876389 1.76626276 1.97402594 2.52507312 2.68868730 2.89993388 3.10980343 3.15586112 3.46839257 4.03562889 5.01298229 5.53715696 5.60593417 2 B1 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368 1.74761387 2.01539619 2.85020251 3.01462498 3.33008393 3.54135170 3.79834398 5.58552331 5.80090266 6.98389157 7.22124926 3 B2 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368 1.74761387 2.01539619 2.85020251 3.01462498 3.33008393 3.54135170 3.79834398 5.58552331 5.80090266 6.98389157 7.22124926 4 A2 0.79507285 1.76626276 2.89993388 3.15586112 5.60593417 6.73070545 E(LUMO) : -0.00485872 au (symmetry 2) - E(HOMO) : -0.48703588 au (symmetry 2) ------------------------------------------ gap : 0.48217716 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.414 0.086 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.502228111660 @ Nuclear repulsion: 15.483870967742 @ Electronic energy: -127.986099079402 @ Final gradient norm: 0.000000571141 Date and time (Linux) : Wed Oct 9 15:26:51 2019 Host name : nazare064.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 0.0004 0.9972 -0.0042 0.0007 0.0023 -0.0026 -0.0095 2 C :s 0.0014 -0.0132 0.2529 0.9468 0.2446 0.3473 -0.3901 3 C :s -0.0005 0.0034 -0.0019 0.0283 -0.0014 0.0935 -0.9010 4 C :s 0.0007 -0.0006 -0.0418 -0.1311 0.1192 0.2146 4.3106 5 C :pz -0.0005 0.0061 0.1427 -0.0643 -0.7132 0.6033 0.1739 6 C :pz 0.0011 -0.0060 -0.0139 0.0112 0.0068 -0.1838 0.2168 7 C :pz 0.0009 -0.0021 -0.0307 -0.0103 0.0887 0.9365 0.0673 8 C :dxx -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066 9 C :dyy -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066 10 C :dzz -0.0001 0.0012 0.0062 0.0048 -0.0108 -0.0077 -0.1095 11 C :dxx -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772 12 C :dyy -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772 13 C :dzz 0.0003 0.0014 0.0090 0.0153 -0.0234 0.0881 -0.6902 14 C :fxxz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117 15 C :fyyz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117 16 C :fzzz 0.0000 0.0001 0.0026 0.0008 -0.0010 0.0152 -0.0154 17 O :s 0.9958 -0.0001 -0.0075 -0.0010 0.0030 0.0216 0.0164 18 O :s -0.0155 0.0001 0.8913 -0.3328 0.1539 -0.2030 -0.0708 19 O :s 0.0051 -0.0002 0.0032 -0.0019 -0.0055 0.0610 0.0294 20 O :s -0.0011 0.0018 -0.0143 -0.0604 0.1042 -1.0580 -0.5972 21 O :pz -0.0035 0.0005 -0.0465 -0.2779 0.6024 0.6016 0.0639 22 O :pz 0.0027 -0.0021 -0.0156 0.0046 -0.0116 -0.1182 -0.1331 23 O :pz 0.0017 -0.0009 0.0068 0.0173 0.0196 0.5515 0.1864 27 O :dxx 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330 28 O :dyy 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330 29 O :dzz 0.0021 0.0004 0.0061 0.0087 -0.0203 0.0433 0.0235 32 O :fzzz -0.0000 0.0001 0.0001 -0.0012 0.0028 0.0096 0.0103 Orbital 8 9 10 11 12 13 14 1 C :s -0.0576 0.0631 0.0000 -0.0988 0.3610 -0.5052 0.0000 2 C :s -0.3846 0.2392 0.0000 -0.5269 1.9889 -2.5593 0.0000 3 C :s -0.1523 0.1260 -0.0000 0.1799 -1.0373 0.8873 -0.0000 4 C :s 1.4549 -0.5742 0.0000 1.7662 3.5470 -0.3368 -0.0000 5 C :pz -0.5273 -0.1686 -0.0000 -0.2836 0.2973 0.9944 0.0000 6 C :pz -1.0076 0.6100 0.0000 1.1066 -0.2338 -1.0699 -0.0000 7 C :pz 1.9463 -0.1100 0.0000 1.2689 1.2420 0.7871 -0.0000 8 C :dxx -0.0098 0.0097 0.0134 0.0243 -0.1351 0.1276 0.0112 9 C :dyy -0.0098 0.0097 -0.0134 0.0243 -0.1351 0.1276 -0.0112 10 C :dzz -0.0299 0.0032 -0.0000 0.0278 -0.1484 0.1048 -0.0000 11 C :dxx -0.1680 0.0108 -0.5027 0.1395 -1.2075 0.5563 0.0778 12 C :dyy -0.1680 0.0108 0.5027 0.1395 -1.2075 0.5563 -0.0778 13 C :dzz 0.0413 0.4192 -0.0000 0.2668 -0.2421 1.4967 -0.0000 14 C :fxxz 0.0596 -0.0424 -0.0023 -0.0604 0.0230 0.0840 -0.0548 15 C :fyyz 0.0596 -0.0424 0.0023 -0.0604 0.0230 0.0840 0.0548 16 C :fzzz 0.0778 -0.0161 -0.0000 -0.0484 0.0254 0.0931 -0.0000 17 O :s 0.0458 0.0564 0.0000 0.1412 0.1043 0.0608 -0.0000 18 O :s 0.1740 -0.1125 0.0000 0.7766 0.4453 0.1573 -0.0000 19 O :s 0.1175 -0.5295 0.0000 0.8533 0.4489 0.1568 0.0000 20 O :s -1.6547 1.8837 -0.0000 -5.8827 -3.9389 -2.2806 0.0000 21 O :pz -0.3881 -0.2330 0.0000 -0.0714 0.1404 0.1000 0.0000 22 O :pz -0.0331 -0.6826 -0.0000 -1.0968 0.1662 0.7009 -0.0000 23 O :pz 0.4508 1.2315 0.0000 2.3126 0.7046 0.5525 -0.0000 24 O :dxx 0.0078 -0.0638 0.0001 0.0660 0.0314 0.0046 0.0080 25 O :dyy 0.0078 -0.0638 -0.0001 0.0660 0.0314 0.0046 -0.0080 26 O :dzz 0.0106 -0.0477 -0.0000 0.0833 0.0456 0.0252 -0.0000 27 O :dxx 0.1250 -0.3649 -0.0311 0.6767 0.3559 0.1580 -0.4975 28 O :dyy 0.1250 -0.3649 0.0311 0.6767 0.3559 0.1580 0.4975 29 O :dzz 0.0464 -0.4418 0.0000 0.6889 0.3616 0.0499 -0.0000 30 O :fxxz -0.0035 0.0458 0.0015 0.0686 -0.0161 -0.0508 0.0038 31 O :fyyz -0.0035 0.0458 -0.0015 0.0686 -0.0161 -0.0508 -0.0038 32 O :fzzz 0.0034 0.0502 0.0000 0.0699 -0.0100 -0.0408 0.0000 Orbital 15 1 C :s 0.0850 2 C :s 0.5635 3 C :s -0.0796 4 C :s 0.1250 5 C :pz 3.5043 6 C :pz -4.8757 7 C :pz -0.5062 8 C :dxx 0.0171 9 C :dyy 0.0171 10 C :dzz -0.0793 11 C :dxx -0.1059 12 C :dyy -0.1059 13 C :dzz -0.1202 14 C :fxxz 0.2679 15 C :fyyz 0.2679 16 C :fzzz 0.3700 17 O :s 0.1217 18 O :s 0.6098 20 O :s -0.6665 21 O :pz -0.1764 22 O :pz -0.1628 23 O :pz 0.2133 27 O :dxx 0.1774 28 O :dyy 0.1774 29 O :dzz -0.3520 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552 2 C :px 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121 3 C :px -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013 4 C :dxz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431 5 C :dxz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707 6 C :fxxx -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 7 C :fxyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 8 C :fxzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953 9 O :px -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658 10 O :px 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284 11 O :px -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111 12 O :dxz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037 13 O :dxz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113 14 O :fxxx -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 15 O :fxyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 16 O :fxzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060 Orbital 8 9 10 11 1 C :px -0.0000 0.1594 -0.0485 0.1224 2 C :px 0.0000 -0.1977 0.0356 1.3174 3 C :px 0.0000 -0.1629 0.2453 -0.1392 4 C :dxz 0.0000 -0.6210 -1.0282 0.1135 5 C :dxz -0.0000 0.1550 0.7838 -0.2205 6 C :fxxx -0.2041 0.1109 -0.0653 -0.1552 7 C :fxyy 0.6123 0.1109 -0.0653 -0.1552 8 C :fxzz -0.0000 -0.4167 0.2734 -0.6126 9 O :px -0.0000 1.7024 -1.4528 -3.2281 10 O :px 0.0000 -2.7185 2.2578 5.2090 11 O :px -0.0000 -0.0498 -0.2070 0.3986 12 O :dxz -0.0000 -0.0168 0.0030 -0.0053 13 O :dxz 0.0000 -0.3912 0.3390 -0.2642 14 O :fxxx -0.0019 0.2118 -0.1556 -0.3506 15 O :fxyy 0.0056 0.2118 -0.1556 -0.3506 16 O :fxzz 0.0000 0.1378 -0.1497 -0.4281 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552 2 C :py 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121 3 C :py -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013 4 C :dyz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431 5 C :dyz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707 6 C :fxxy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 7 C :fyyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 8 C :fyzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953 9 O :py -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658 10 O :py 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284 11 O :py -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111 12 O :dyz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037 13 O :dyz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113 14 O :fxxy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 15 O :fyyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 16 O :fyzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060 Orbital 8 9 10 11 1 C :py -0.0000 0.1594 -0.0485 0.1224 2 C :py 0.0000 -0.1977 0.0356 1.3174 3 C :py 0.0000 -0.1629 0.2453 -0.1392 4 C :dyz 0.0000 -0.6210 -1.0282 0.1135 5 C :dyz -0.0000 0.1550 0.7838 -0.2205 6 C :fxxy 0.6123 0.1109 -0.0653 -0.1552 7 C :fyyy -0.2041 0.1109 -0.0653 -0.1552 8 C :fyzz -0.0000 -0.4167 0.2734 -0.6126 9 O :py -0.0000 1.7024 -1.4528 -3.2281 10 O :py 0.0000 -2.7185 2.2578 5.2090 11 O :py -0.0000 -0.0498 -0.2070 0.3986 12 O :dyz -0.0000 -0.0168 0.0030 -0.0053 13 O :dyz 0.0000 -0.3912 0.3390 -0.2642 14 O :fxxy 0.0056 0.2118 -0.1556 -0.3506 15 O :fyyy -0.0019 0.2118 -0.1556 -0.3506 16 O :fyzz 0.0000 0.1378 -0.1497 -0.4281 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0268 -0.0223 0.1081 1.1760 -0.0305 0.0263 2 C :dxy -1.0054 -0.1557 -0.0365 -0.6118 0.0634 -0.0594 3 C :fxyz -0.0046 0.1096 0.9880 -0.0901 0.1128 -0.0593 4 O :dxy 0.0001 -0.0160 -0.0148 0.0065 -0.0432 -1.1651 5 O :dxy -0.0622 0.9949 -0.1825 0.0797 0.0077 0.5950 6 O :fxyz 0.0031 -0.0076 -0.0544 0.0123 1.0005 -0.0410 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 15:26:51 2019 Host name : nazare064.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 -20.6367 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5249 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.9363976344487526 Iter. 1: Coupled cluster CC2 energy : -112.9278139704620258 Iter. 2: Coupled cluster CC2 energy : -112.9698573510864321 Iter. 3: Coupled cluster CC2 energy : -113.0350585905797658 Iter. 4: Coupled cluster CC2 energy : -113.0376692594078634 Iter. 5: Coupled cluster CC2 energy : -113.0314324537300763 Iter. 6: Coupled cluster CC2 energy : -113.0356432325197318 Iter. 7: Coupled cluster CC2 energy : -113.0346843105320005 Iter. 8: Coupled cluster CC2 energy : -113.0350732929146460 Iter. 9: Coupled cluster CC2 energy : -113.0350354399597705 Iter. 10: Coupled cluster CC2 energy : -113.0349587917682754 Iter. 11: Coupled cluster CC2 energy : -113.0349505585636649 Iter. 12: Coupled cluster CC2 energy : -113.0348955765208387 Iter. 13: Coupled cluster CC2 energy : -113.0348909684007737 Iter. 14: Coupled cluster CC2 energy : -113.0348890681314060 Iter. 15: Coupled cluster CC2 energy : -113.0348883086031293 Iter. 16: Coupled cluster CC2 energy : -113.0348881748691099 Iter. 17: Coupled cluster CC2 energy : -113.0348881787637225 CC2 energy converged to within 0.10D-07 is -113.034888178764 Final 2-norm of the CC vector function: 3.69185335D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5022281117 Total MP2 energy: -112.9363976344 Total CC2 energy: -113.0348881788 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1998092831 5.4370871701 2 0.2088672638 5.6835673644 3 0.4403124644 11.9815116403 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.835078895701145 @@ 1 2 -112.826020914953460 @@ 1 3 -112.594575714398857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8084 % Double Excitation Contribution : 10.1916 % ||T1||/||T2|| : 2.9685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.659599 | | 3 3 | 1 1 | 97 | | 0.659599 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.158196 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076047 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.158196 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189535 Printed all double excitations greater than 0.063849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6086 % Double Excitation Contribution : 17.3914 % ||T1||/||T2|| : 2.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.208625 | | 2 2 | 1 1 | 82 | | 0.606604 | | 3 3 | 1 1 | 97 | | 0.606604 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.155601 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.260904 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.155601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.181779 Printed all double excitations greater than 0.083406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5097 % Double Excitation Contribution : 10.4903 % ||T1||/||T2|| : 2.9211 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 | 28 | | 0.249259 | | 1 1 | 1 3 | 55 | | 0.865818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.092095 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.065536 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.135911 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.135911 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.101539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.189219 Printed all double excitations greater than 0.064778 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1393861692 3.7928906030 2 0.1660766979 4.5191768359 3 0.3259669999 8.8700132752 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.895502009586934 @@ 1 2 -112.868811480824775 @@ 1 3 -112.708921178822621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3220 % Double Excitation Contribution (+/-): 1.8983 % / 0.7797 % ||T1||/||T2|| : 6.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683819 | | 3 3 | 1 1 | 97 | | 0.683819 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.110548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7488 % Double Excitation Contribution (+/-): 0.5024 % / 2.7489 % ||T1||/||T2|| : 5.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.684368 | | 3 3 | 1 1 | 97 | | -0.684368 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.128623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8994 % Double Excitation Contribution (+/-): 0.7089 % / 1.3917 % ||T1||/||T2|| : 6.8268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.912726 | | 1 1 | 3 3 | 57 | | -0.293791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.044368 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.055857 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.044368 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.055857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130367135 5.7970238622 2 0.3780328248 10.2867964400 3 0.4325861168 11.7712670287 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.821851465253076 @@ 2 2 -112.656855353950661 @@ 2 3 -112.602302061944059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081926 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.138423 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.116929 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.089259 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.079045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6370 % Double Excitation Contribution : 8.3630 % ||T1||/||T2|| : 3.3102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.919856 | | 1 2 | 3 1 | 48 | | -0.224809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.161694 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.130981 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.068153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4776 % Double Excitation Contribution : 19.5224 % ||T1||/||T2|| : 2.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.289274 | | 2 1 | 1 2 | 16 | | 0.808022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.094945 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094429 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108578 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.245826 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.206328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.179419 Printed all double excitations greater than 0.088368 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 3 4.85919170D-01 2.92363016D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17163963 2 0.34411182 3 0.48591917 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00292363 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1721138677 4.6834565810 2 0.3301667380 8.9842939606 3 0.3541370085 9.6365582003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.862774311096189 @@ 2 2 -112.704721440779693 @@ 2 3 -112.680751170298819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7385 % Double Excitation Contribution (+/-): 0.6514 % / 1.6101 % ||T1||/||T2|| : 6.5741 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 | 16 | | 0.218010 | | 2 1 | 1 3 | 31 | | 0.945665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.044444 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.045332 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.059085 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.032225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8566 % Double Excitation Contribution (+/-): 0.7615 % / 2.3819 % ||T1||/||T2|| : 5.5509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.715933 | | 1 2 | 3 1 | 48 | | -0.201748 | | 2 1 | 1 2 | 16 | | 0.617909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.062246 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.042229 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.047184 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.056301 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.050419 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.064517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1186 % Double Excitation Contribution (+/-): 0.7097 % / 2.1717 % ||T1||/||T2|| : 5.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.847426 | | 1 2 | 3 1 | 48 | | -0.237931 | | 2 1 | 1 2 | 16 | | -0.400890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.061382 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.049052 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.056224 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034581 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.038977 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.048902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033949 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130367135 5.7970238622 2 0.3780328248 10.2867964400 3 0.4325861168 11.7712670287 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.821851465253062 @@ 3 2 -112.656855353950675 @@ 3 3 -112.602302061944059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7787 % Double Excitation Contribution : 9.2213 % ||T1||/||T2|| : 3.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081926 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.116929 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.138423 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.079045 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.089259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6370 % Double Excitation Contribution : 8.3630 % ||T1||/||T2|| : 3.3102 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 | 52 | | 0.919856 | | 1 3 | 3 1 | 54 | | -0.224809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.068153 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.130981 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.161694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4776 % Double Excitation Contribution : 19.5224 % ||T1||/||T2|| : 2.0304 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 | 52 | | 0.289274 | | 3 1 | 1 2 | 16 | | 0.808022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.094945 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108578 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094429 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.206328 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.245826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.179419 Printed all double excitations greater than 0.088368 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 3 4.85919170D-01 2.92363016D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17163963 2 0.34411182 3 0.48591917 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00292363 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1721138677 4.6834565809 2 0.3301667380 8.9842939601 3 0.3541370084 9.6365581988 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.862774311098605 @@ 3 2 -112.704721440801023 @@ 3 3 -112.680751170352536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7385 % Double Excitation Contribution (+/-): 0.6514 % / 1.6101 % ||T1||/||T2|| : 6.5741 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 | 16 | | 0.218010 | | 3 1 | 1 3 | 31 | | 0.945665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.059085 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.044444 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.032225 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.045332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8566 % Double Excitation Contribution (+/-): 0.7615 % / 2.3819 % ||T1||/||T2|| : 5.5509 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 | 52 | | 0.715933 | | 1 3 | 3 1 | 54 | | -0.201748 | | 3 1 | 1 2 | 16 | | 0.617909 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.047184 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.064517 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.056301 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.062246 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.050419 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.042229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1186 % Double Excitation Contribution (+/-): 0.7097 % / 2.1717 % ||T1||/||T2|| : 5.8057 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 | 52 | | 0.847426 | | 1 3 | 3 1 | 54 | | -0.237931 | | 3 1 | 1 2 | 16 | | -0.400890 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.056224 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.048902 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034581 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.061382 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.038977 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.049052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033949 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878123791 5.1106348070 2 0.1998103154 5.4371152602 3 0.5804198394 15.7940272534 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.847075799667437 @@ 4 2 -112.835077863409666 @@ 4 3 -112.454468339349745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6048 % Double Excitation Contribution : 12.3952 % ||T1||/||T2|| : 2.6585 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 | 34 | | -0.651517 | | 3 2 | 1 1 | 19 | | 0.651588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139995 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.139979 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.139988 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.140003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.187195 Printed all double excitations greater than 0.070414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2024 % Double Excitation Contribution : 14.7976 % ||T1||/||T2|| : 2.3996 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 | 34 | | 0.642464 | | 3 2 | 1 1 | 19 | | 0.642460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159352 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.148819 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.159356 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.148816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184610 Printed all double excitations greater than 0.076935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7109 % Double Excitation Contribution : 17.2891 % ||T1||/||T2|| : 2.1872 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 | 35 | | 0.621852 | | 3 2 | 2 1 | 20 | | 0.621771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.171678 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.176882 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.176904 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.171657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.181891 Printed all double excitations greater than 0.083160 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 3 5.83397642D-01 4.28375397D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16604461 2 0.18576123 3 0.58339764 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.283754D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1660783429 4.5192215965 2 0.1857922662 5.0556647381 3 0.5825699276 15.8525341289 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.868809835905722 @@ 4 2 -112.849095912590400 @@ 4 3 -112.452318251172343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7490 % Double Excitation Contribution (+/-): 0.5024 % / 2.7486 % ||T1||/||T2|| : 5.4553 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 | 34 | | 0.684381 | | 3 2 | 1 1 | 19 | | 0.684354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.067087 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.061526 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.067089 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.061522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9388 % Double Excitation Contribution (+/-): 0.5468 % / 3.5144 % ||T1||/||T2|| : 4.8604 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 | 34 | | -0.681914 | | 3 2 | 1 1 | 19 | | 0.681932 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.078540 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.067396 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.078540 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.067401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9256 % Double Excitation Contribution (+/-): 1.5658 % / 4.5086 % ||T1||/||T2|| : 3.9322 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 | 35 | | 0.665755 | | 3 2 | 2 1 | 20 | | 0.666038 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.067164 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.088569 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.067200 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.091351 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.091305 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.088615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193830 Printed all double excitations greater than 0.049293 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0348881787637225 Iter. 1: Coupled cluster CCSD energy : -112.8155596637194975 Iter. 2: Coupled cluster CCSD energy : -112.9055885561482881 Iter. 3: Coupled cluster CCSD energy : -112.9297353497145764 Iter. 4: Coupled cluster CCSD energy : -112.9269200977118714 Iter. 5: Coupled cluster CCSD energy : -112.9237174389682679 Iter. 6: Coupled cluster CCSD energy : -112.9225727819876397 Iter. 7: Coupled cluster CCSD energy : -112.9219695373444381 Iter. 8: Coupled cluster CCSD energy : -112.9218863509980366 Iter. 9: Coupled cluster CCSD energy : -112.9218643097001546 Iter. 10: Coupled cluster CCSD energy : -112.9218725125305980 Iter. 11: Coupled cluster CCSD energy : -112.9218598671166376 Iter. 12: Coupled cluster CCSD energy : -112.9218607055681360 Iter. 13: Coupled cluster CCSD energy : -112.9218593607636336 Iter. 14: Coupled cluster CCSD energy : -112.9218591322358378 Iter. 15: Coupled cluster CCSD energy : -112.9218589959162244 Iter. 16: Coupled cluster CCSD energy : -112.9218590624747804 Iter. 17: Coupled cluster CCSD energy : -112.9218590341989739 Iter. 18: Coupled cluster CCSD energy : -112.9218590296046187 CCSD energy converged to within 0.10D-07 is -112.921859029605 Final 2-norm of the CC vector function: 1.38491869D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5022281117 Total RSTAR energy: -113.0348881788 Total CCSD energy: -112.9218590296 +--------------------------------------------+ ! 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: 13665 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 0.1201785731 3.2702253277 2 0.2210911225 6.0161954801 3 0.4769778415 12.9792273059 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.801680456459664 @@ 1 2 -112.700767907092583 @@ 1 3 -112.444881188061842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8362 % Double Excitation Contribution : 9.1638 % ||T1||/||T2|| : 3.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.664972 | | 3 3 | 1 1 | 97 | | 0.664972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.151787 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.151787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190616 Printed all double excitations greater than 0.060543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6437 % Double Excitation Contribution : 9.3563 % ||T1||/||T2|| : 3.1126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.407607 | | 2 2 | 1 1 | 82 | | 0.582944 | | 3 3 | 1 1 | 97 | | 0.582944 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128448 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.134639 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.128448 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.077872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.190414 Printed all double excitations greater than 0.061176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5173 % Double Excitation Contribution : 16.4827 % ||T1||/||T2|| : 2.2510 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 | 28 | | 0.338513 | | 1 1 | 1 3 | 55 | | 0.702362 | | 1 1 | 2 3 | 56 | | -0.206380 | | 2 2 | 1 1 | 82 | | -0.257724 | | 3 3 | 1 1 | 97 | | -0.257724 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.113126 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.113126 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.089206 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.089206 | | 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.090990 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.093299 | | 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | 0.091753 | | 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.090990 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.093299 | | 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | 0.091753 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.087936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.182776 Printed all double excitations greater than 0.081198 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.0728376344 1.9820128554 2 0.0981775631 2.6715473894 3 0.2807777287 7.6403506535 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.849021395174063 @@ 1 2 -112.823681466536939 @@ 1 3 -112.641081300896261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1126 % Double Excitation Contribution (+/-): 0.9783 % / 0.9091 % ||T1||/||T2|| : 7.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.686863 | | 3 3 | 1 1 | 97 | | 0.686863 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.031760 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.033423 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.031760 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.033423 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.070638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5962 % Double Excitation Contribution (+/-): 0.3033 % / 2.1006 % ||T1||/||T2|| : 6.3718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.688760 | | 3 3 | 1 1 | 97 | | -0.688760 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.035616 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.035616 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.101494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5526 % Double Excitation Contribution (+/-): 0.2825 % / 1.1649 % ||T1||/||T2|| : 8.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.913437 | | 1 1 | 3 3 | 57 | | -0.346061 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.024589 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.036962 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.024589 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.036962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.1617990748 4.4027767897 2 0.2999966610 8.1633244034 3 0.3938252894 10.7165312626 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.760059954787494 @@ 2 2 -112.621862368632193 @@ 2 3 -112.528033740162513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3226 % Double Excitation Contribution : 7.6774 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081428 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.068211 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.135178 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.077649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.055416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6113 % Double Excitation Contribution : 9.3887 % ||T1||/||T2|| : 3.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.897009 | | 1 2 | 3 1 | 48 | | -0.285939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.175943 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.098917 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.077729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190380 Printed all double excitations greater than 0.061282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5475 % Double Excitation Contribution : 48.4525 % ||T1||/||T2|| : 1.0314 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 | 16 | | 0.683097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.275335 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.407034 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.170671 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.287001 | | 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.210697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.143593 Printed all double excitations greater than 0.139216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1196780540 3.2566055095 2 0.2602036296 7.0805009367 3 0.3083592742 8.3908826863 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.802180975583525 @@ 2 2 -112.661655400045930 @@ 2 3 -112.613499755356301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3408 % Double Excitation Contribution (+/-): 0.2601 % / 1.3991 % ||T1||/||T2|| : 7.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958577 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035198 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.053744 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.031538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7526 % Double Excitation Contribution (+/-): 0.2322 % / 2.0151 % ||T1||/||T2|| : 6.5952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.908342 | | 1 2 | 3 1 | 48 | | -0.306426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.083150 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.054205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2502 % Double Excitation Contribution (+/-): 0.4892 % / 6.2606 % ||T1||/||T2|| : 3.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.238180 | | 2 1 | 1 2 | 16 | | -0.895547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.067930 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.076428 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.052129 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.102551 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.116455 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.109275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.1617990748 4.4027767897 2 0.2999966610 8.1633244034 3 0.3938252894 10.7165312626 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.760059954787494 @@ 3 2 -112.621862368632179 @@ 3 3 -112.528033740162499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3226 % Double Excitation Contribution : 7.6774 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081428 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.068211 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.077649 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.135178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.055416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6113 % Double Excitation Contribution : 9.3887 % ||T1||/||T2|| : 3.1066 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 | 52 | | 0.897009 | | 1 3 | 3 1 | 54 | | -0.285939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.077729 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.098917 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.175943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190380 Printed all double excitations greater than 0.061282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5475 % Double Excitation Contribution : 48.4525 % ||T1||/||T2|| : 1.0314 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 | 16 | | 0.683097 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.275335 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.170671 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.407034 | | 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.210697 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.287001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.143593 Printed all double excitations greater than 0.139216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1196780540 3.2566055095 2 0.2602036296 7.0805009367 3 0.3083592742 8.3908826863 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.802180975583539 @@ 3 2 -112.661655400045930 @@ 3 3 -112.613499755356344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3408 % Double Excitation Contribution (+/-): 0.2601 % / 1.3991 % ||T1||/||T2|| : 7.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035198 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.031538 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.053744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7526 % Double Excitation Contribution (+/-): 0.2322 % / 2.0151 % ||T1||/||T2|| : 6.5952 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 | 52 | | 0.908342 | | 1 3 | 3 1 | 54 | | -0.306426 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.054205 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.083150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2502 % Double Excitation Contribution (+/-): 0.4892 % / 6.2606 % ||T1||/||T2|| : 3.7169 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 | 52 | | 0.238180 | | 3 1 | 1 2 | 16 | | -0.895547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.076428 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.067930 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.102551 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.109275 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.052129 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.116455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.1174404083 3.1957160732 2 0.1201798664 3.2702605185 3 0.4826612660 13.1338811521 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.804418621261178 @@ 4 2 -112.801679163221351 @@ 4 3 -112.439197763615653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7269 % Double Excitation Contribution : 10.2731 % ||T1||/||T2|| : 2.9554 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 | 34 | | -0.660942 | | 3 2 | 1 1 | 19 | | 0.660942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125523 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.125523 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.125523 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.125523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.189449 Printed all double excitations greater than 0.064103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6368 % Double Excitation Contribution : 13.3632 % ||T1||/||T2|| : 2.5462 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 | 34 | | 0.649421 | | 3 2 | 1 1 | 19 | | 0.649417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.155090 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.141370 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.155091 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.141369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.186158 Printed all double excitations greater than 0.073112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0483 % Double Excitation Contribution : 98.9517 % ||T1||/||T2|| : 0.1029 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 | 13 | | -0.098296 | | 4 1 | 4 3 | 16 | | 0.020764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.235380 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.235380 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.884683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.020477 Printed all double excitations greater than 0.198949 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.0981747086 2.6714697144 2 0.1117432309 3.0406879886 3 0.4381142675 11.9216956596 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.823684321040943 @@ 4 2 -112.810115798713468 @@ 4 3 -112.483744762150693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5961 % Double Excitation Contribution (+/-): 0.3033 % / 2.1007 % ||T1||/||T2|| : 6.3717 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 | 34 | | 0.688756 | | 3 2 | 1 1 | 19 | | 0.688760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056755 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.044736 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056754 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044737 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.035621 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.035621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8070 % Double Excitation Contribution (+/-): 0.2756 % / 2.9174 % ||T1||/||T2|| : 5.5062 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 | 34 | | -0.686617 | | 3 2 | 1 1 | 19 | | 0.686651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072867 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.053300 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.072862 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0709 % Double Excitation Contribution (+/-): 7.0308 % / 92.8983 % ||T1||/||T2|| : 0.0266 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 | 34 | | 0.017451 | | 2 3 | 2 1 | 35 | | -0.006688 | | 3 2 | 1 1 | 19 | | -0.017453 | | 3 2 | 2 1 | 20 | | 0.006674 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.246300 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.245445 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.246301 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.844163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.005326 Printed all double excitations greater than 0.199929 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.9218590296046187 Iter. 1: Coupled cluster CC3 energy : -112.9948212658220967 Iter. 2: Coupled cluster CC3 energy : -112.9855109564076798 Iter. 3: Coupled cluster CC3 energy : -112.9955946918807115 Iter. 4: Coupled cluster CC3 energy : -113.0009124287259823 Iter. 5: Coupled cluster CC3 energy : -113.0005257062925352 Iter. 6: Coupled cluster CC3 energy : -113.0007645031730732 Iter. 7: Coupled cluster CC3 energy : -113.0008272861585681 Iter. 8: Coupled cluster CC3 energy : -113.0008492438064707 Iter. 9: Coupled cluster CC3 energy : -113.0008447841292849 Iter. 10: Coupled cluster CC3 energy : -113.0008459775476268 Iter. 11: Coupled cluster CC3 energy : -113.0008459628064941 Iter. 12: Coupled cluster CC3 energy : -113.0008478634255624 Iter. 13: Coupled cluster CC3 energy : -113.0008484336886028 Iter. 14: Coupled cluster CC3 energy : -113.0008488015655672 Iter. 15: Coupled cluster CC3 energy : -113.0008488297517886 Iter. 16: Coupled cluster CC3 energy : -113.0008488314370396 CC3 energy converged to within 0.10D-07 is -113.000848831437 Final 2-norm of the CC vector function: 1.06768896D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5022281117 Total RSTAR energy: -112.9218590296 Total CC3 energy: -113.0008488314 +--------------------------------------------+ ! 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: 13665 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 2.44225412D-01 4.11252575D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.44225412D-01-4.11252575D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14787730 2 0.24422541 3 0.24422541 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04112526 3 -0.04112526 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27886635D-01 4.86352663D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27886635D-01-4.86352663D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14746668 2 0.22788663 3 0.22788663 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04863527 3 -0.04863527 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21938856D-01 5.11030841D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21938856D-01-5.11030841D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14772074 2 0.22193886 3 0.22193886 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05110308 3 -0.05110308 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21280955D-01 5.08668743D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21280955D-01-5.08668743D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774642 2 0.22128096 3 0.22128096 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05086687 3 -0.05086687 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21471523D-01 5.07025165D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21471523D-01-5.07025165D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14775353 2 0.22147152 3 0.22147152 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05070252 3 -0.05070252 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21493514D-01 5.06229108D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21493514D-01-5.06229108D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774891 2 0.22149351 3 0.22149351 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05062291 3 -0.05062291 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21538372D-01 5.06248349D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21538372D-01-5.06248349D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22153837 3 0.22153837 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05062483 3 -0.05062483 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21557246D-01 5.06233940D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21557246D-01-5.06233940D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22155725 3 0.22155725 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05062339 3 -0.05062339 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21604752D-01 5.06128642D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21604752D-01-5.06128642D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22160475 3 0.22160475 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05061286 3 -0.05061286 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21623632D-01 5.06390014D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21623632D-01-5.06390014D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22162363 3 0.22162363 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05063900 3 -0.05063900 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21615221D-01 5.06626939D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21615221D-01-5.06626939D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22161522 3 0.22161522 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05066269 3 -0.05066269 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21621105D-01 5.06645885D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21621105D-01-5.06645885D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22162110 3 0.22162110 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05066459 3 -0.05066459 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21621407D-01 5.06663678D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21621407D-01-5.06663678D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22162141 3 0.22162141 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05066637 3 -0.05066637 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21615423D-01 5.06741956D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21615423D-01-5.06741956D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22161542 3 0.22161542 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067420 3 -0.05067420 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21609646D-01 5.06841261D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21609646D-01-5.06841261D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22160965 3 0.22160965 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068413 3 -0.05068413 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21596415D-01 5.06841580D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21596415D-01-5.06841580D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22159642 3 0.22159642 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068416 3 -0.05068416 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21600133D-01 5.06881893D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21600133D-01-5.06881893D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22160013 3 0.22160013 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068819 3 -0.05068819 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21606677D-01 5.06859153D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21606677D-01-5.06859153D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22160668 3 0.22160668 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068592 3 -0.05068592 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21601743D-01 5.06980968D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21601743D-01-5.06980968D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22160174 3 0.22160174 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05069810 3 -0.05069810 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21579381D-01 5.06840523D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21579381D-01-5.06840523D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22157938 3 0.22157938 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068405 3 -0.05068405 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21611632D-01 5.06596345D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21611632D-01-5.06596345D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22161163 3 0.22161163 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05065963 3 -0.05065963 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21600479D-01 5.06598327D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21600479D-01-5.06598327D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22160048 3 0.22160048 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05065983 3 -0.05065983 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21598021D-01 5.06577714D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21598021D-01-5.06577714D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22159802 3 0.22159802 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05065777 3 -0.05065777 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21595056D-01 5.06473188D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21595056D-01-5.06473188D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22159506 3 0.22159506 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05064732 3 -0.05064732 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21588029D-01 5.06318850D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21588029D-01-5.06318850D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158803 3 0.22158803 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05063188 3 -0.05063188 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21587887D-01 5.06234148D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21587887D-01-5.06234148D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158789 3 0.22158789 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05062341 3 -0.05062341 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21586248D-01 5.06252440D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21586248D-01-5.06252440D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158625 3 0.22158625 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05062524 3 -0.05062524 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21587349D-01 5.06214559D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21587349D-01-5.06214559D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158735 3 0.22158735 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05062146 3 -0.05062146 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21587691D-01 5.06046457D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21587691D-01-5.06046457D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158769 3 0.22158769 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05060465 3 -0.05060465 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21589534D-01 5.05987135D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21589534D-01-5.05987135D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158953 3 0.22158953 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05059871 3 -0.05059871 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21588278D-01 5.05947300D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21588278D-01-5.05947300D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158828 3 0.22158828 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05059473 3 -0.05059473 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21587817D-01 5.05897665D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21587817D-01-5.05897665D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158782 3 0.22158782 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05058977 3 -0.05058977 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21587322D-01 5.05884762D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21587322D-01-5.05884762D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158732 3 0.22158732 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05058848 3 -0.05058848 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21589977D-01 5.05878840D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21589977D-01-5.05878840D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158998 3 0.22158998 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05058788 3 -0.05058788 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21586050D-01 5.05817892D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21586050D-01-5.05817892D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22158605 3 0.22158605 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05058179 3 -0.05058179 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21576994D-01 5.05733586D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21576994D-01-5.05733586D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22157699 3 0.22157699 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05057336 3 -0.05057336 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21575731D-01 5.05687489D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21575731D-01-5.05687489D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14774289 2 0.22157573 3 0.22157573 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05056875 3 -0.05056875 ==== 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 15:32:10 2019 Host name : nazare064.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 52 minutes 47 seconds Total wall time used in DALTON: 5 minutes 19 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 ========================