************************************************************************ *************** 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 15:27:10 2019 Host name : nazare022.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 3.300 ******************************************************************* *********** 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 1.41454261 Isotope 1 6 : 0.00000000 0.00000000 -1.88545739 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 -1.8854573947 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.908081 0.000000 1.000000 0.000000 IC 20.908081 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24171.47 MHz ( 0.806273 cm-1) @ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218 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 0.55 seconds Total CPU time used in HERMIT: 0.58 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 -20.681446 -11.339105 -1.351310 -0.799255 -0.539995 -0.293788 Huckel EWMO eigenvalues for symmetry : 2 -0.641560 -0.381540 Huckel EWMO eigenvalues for symmetry : 3 -0.641560 -0.381540 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:27:11 2019 Host name : nazare022.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 0.19 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.132127315 2.32D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.990690 @ MULPOP C 1.13; O -1.13; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.804101752 3.55D+00 3.28D-01 5 1 1 0 Virial theorem: -V/T = 2.026652 @ MULPOP C -0.81; O 0.81; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.405045103 6.63D-01 -6.01D-01 5 1 1 0 Virial theorem: -V/T = 2.013633 @ MULPOP C 0.15; O -0.15; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.434937816 1.06D-01 -2.99D-02 5 1 1 0 Virial theorem: -V/T = 2.008671 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.438509227 9.76D-02 -3.57D-03 5 1 1 0 Virial theorem: -V/T = 2.008479 @ MULPOP C 0.44; O -0.44; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.444502965 5.19D-02 -5.99D-03 5 1 1 0 Virial theorem: -V/T = 2.008327 @ MULPOP C 0.42; O -0.42; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.446293841 1.60D-02 -1.79D-03 5 1 1 0 Virial theorem: -V/T = 2.007734 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.446511175 7.15D-03 -2.17D-04 5 1 1 0 Virial theorem: -V/T = 2.007451 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.446513530 4.07D-03 -2.35D-06 5 1 1 0 Virial theorem: -V/T = 2.007457 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.446515873 2.15D-04 -2.34D-06 5 1 1 0 Virial theorem: -V/T = 2.007433 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.446515874 1.67D-04 -8.58D-10 5 1 1 0 Virial theorem: -V/T = 2.007432 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.446515877 4.12D-05 -3.61D-09 5 1 1 0 Virial theorem: -V/T = 2.007433 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 13 -112.446515877 4.12D-06 -2.18D-10 5 1 1 0 Virial theorem: -V/T = 2.007432 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 14 -112.446515877 3.43D-07 -2.64D-12 5 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -112.446515877429 3.43D-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 -20.62179711 -11.53114750 -1.22793314 -0.80986043 -0.49023251 0.15673599 0.26656478 0.39656385 0.69132695 0.79122489 0.98209690 1.14239207 1.25643365 1.77805076 1.88286980 2.49313112 2.67987176 2.88244944 3.04875052 3.14389701 3.45758094 3.96399000 4.80568020 5.48881857 5.60110624 2 B1 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692 1.73818591 1.97841227 2.83898317 2.98945922 3.30802613 3.48443232 3.78537802 5.60718000 5.72713268 6.93589877 7.20318707 3 B2 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692 1.73818591 1.97841227 2.83898317 2.98945922 3.30802613 3.48443232 3.78537802 5.60718000 5.72713268 6.93589877 7.20318707 4 A2 0.79122489 1.77805076 2.88244944 3.14389701 5.60110624 6.74019774 E(LUMO) : -0.01773019 au (symmetry 3) - E(HOMO) : -0.47471738 au (symmetry 3) ------------------------------------------ gap : 0.45698719 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.446515877429 @ Nuclear repulsion: 14.545454545455 @ Electronic energy: -126.991970422884 @ Final gradient norm: 0.000000342723 Date and time (Linux) : Wed Oct 9 15:27:11 2019 Host name : nazare022.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 0.0003 0.9973 -0.0021 -0.0014 0.0005 0.0029 -0.0118 2 C :s 0.0010 -0.0127 0.2247 -0.9818 0.1609 -0.3403 -0.3957 3 C :s -0.0003 0.0034 -0.0025 -0.0292 -0.0021 -0.0943 -0.8964 4 C :s 0.0007 -0.0006 -0.0318 0.1315 0.0982 -0.0150 4.2392 5 C :pz -0.0003 0.0050 0.1205 0.0736 -0.7547 -0.6420 0.1939 6 C :pz 0.0007 -0.0046 -0.0098 -0.0128 -0.0072 0.1543 0.2193 7 C :pz 0.0007 -0.0016 -0.0225 0.0060 0.0654 -0.6455 -0.0270 8 C :dxx -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063 9 C :dyy -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063 10 C :dzz -0.0001 0.0012 0.0045 -0.0044 -0.0089 0.0035 -0.1065 11 C :dxx -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709 12 C :dyy -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709 13 C :dzz 0.0002 0.0017 0.0076 -0.0156 -0.0251 -0.0649 -0.6996 14 C :fxxz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121 15 C :fyyz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121 16 C :fzzz 0.0000 0.0000 0.0022 -0.0006 -0.0001 -0.0101 -0.0168 17 O :s 0.9958 -0.0001 -0.0077 0.0009 0.0040 -0.0163 0.0122 18 O :s -0.0156 -0.0002 0.9059 0.2931 0.1740 0.1784 -0.0798 19 O :s 0.0052 -0.0001 0.0032 0.0013 -0.0093 -0.0360 0.0143 20 O :s -0.0006 0.0013 0.0003 0.0487 0.1245 0.6822 -0.4434 21 O :pz -0.0030 0.0004 -0.0238 0.2060 0.5460 -0.6903 0.1028 22 O :pz 0.0019 -0.0015 -0.0165 0.0005 -0.0048 0.1291 -0.1371 23 O :pz 0.0015 -0.0006 0.0019 -0.0107 0.0224 -0.4580 0.1697 27 O :dxx 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174 28 O :dyy 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174 29 O :dzz 0.0022 0.0003 0.0039 -0.0079 -0.0218 -0.0286 0.0225 32 O :fzzz 0.0000 0.0001 0.0004 0.0008 0.0022 -0.0103 0.0094 Orbital 8 9 10 11 12 13 14 1 C :s 0.0646 0.0447 0.0000 -0.1332 -0.3036 0.5499 -0.0000 2 C :s 0.3608 0.1745 0.0000 -0.6665 -1.7057 2.7989 -0.0000 3 C :s 0.1846 0.1167 -0.0000 0.1876 1.0016 -0.9276 0.0000 4 C :s -1.5761 -0.6178 0.0000 1.3363 -3.6602 0.4721 -0.0000 5 C :pz 0.3865 -0.1442 0.0000 -0.2933 -0.2300 -0.8387 -0.0000 6 C :pz 1.1470 0.4757 0.0000 1.0430 0.1921 1.0529 0.0000 7 C :pz -1.9676 -0.1845 0.0000 1.0000 -1.3475 -0.7142 -0.0000 8 C :dxx 0.0121 0.0104 0.0135 0.0291 0.1282 -0.1318 0.0129 9 C :dyy 0.0121 0.0104 -0.0135 0.0291 0.1282 -0.1318 -0.0129 10 C :dzz 0.0329 -0.0001 -0.0000 0.0366 0.1352 -0.1222 0.0000 11 C :dxx 0.1824 0.0028 -0.5041 0.1843 1.1824 -0.6196 0.0602 12 C :dyy 0.1824 0.0028 0.5041 0.1843 1.1824 -0.6196 -0.0602 13 C :dzz 0.0370 0.3629 -0.0000 0.2257 0.1843 -1.4220 -0.0000 14 C :fxxz -0.0688 -0.0356 -0.0013 -0.0673 -0.0183 -0.0824 -0.0460 15 C :fyyz -0.0688 -0.0356 0.0013 -0.0673 -0.0183 -0.0824 0.0460 16 C :fzzz -0.0826 -0.0169 -0.0000 -0.0447 -0.0205 -0.0782 0.0000 17 O :s -0.0463 0.0481 0.0000 0.1106 -0.1190 -0.0579 -0.0000 18 O :s -0.1182 -0.1700 0.0000 0.6390 -0.5188 -0.1446 -0.0000 19 O :s -0.0992 -0.5796 0.0000 0.7247 -0.5223 -0.1772 -0.0000 20 O :s 1.5213 2.3247 -0.0000 -4.7256 4.2834 1.9957 0.0000 21 O :pz 0.2703 -0.1980 0.0000 -0.1027 -0.1404 -0.1440 -0.0000 22 O :pz 0.1011 -0.7142 -0.0000 -1.2525 0.0289 -0.4855 -0.0000 23 O :pz -0.4885 1.0181 0.0000 2.1512 -0.9663 -0.5008 -0.0000 24 O :dxx -0.0050 -0.0671 0.0004 0.0570 -0.0363 -0.0066 0.0081 25 O :dyy -0.0050 -0.0671 -0.0004 0.0570 -0.0363 -0.0066 -0.0081 26 O :dzz -0.0085 -0.0549 0.0000 0.0714 -0.0520 -0.0256 -0.0000 27 O :dxx -0.1100 -0.4093 -0.0269 0.5690 -0.4160 -0.1646 -0.4996 28 O :dyy -0.1100 -0.4093 0.0269 0.5690 -0.4160 -0.1646 0.4996 29 O :dzz -0.0510 -0.4639 0.0000 0.5933 -0.4365 -0.1017 -0.0000 30 O :fxxz -0.0025 0.0479 0.0016 0.0796 0.0048 0.0384 0.0032 31 O :fyyz -0.0025 0.0479 -0.0016 0.0796 0.0048 0.0384 -0.0032 32 O :fzzz -0.0057 0.0514 0.0000 0.0812 0.0005 0.0296 0.0000 Orbital 15 1 C :s 0.0237 2 C :s 0.2997 3 C :s -0.0306 4 C :s 0.2483 5 C :pz 3.5588 6 C :pz -4.9280 7 C :pz -0.4042 8 C :dxx 0.0214 9 C :dyy 0.0214 10 C :dzz -0.0673 11 C :dxx -0.0953 12 C :dyy -0.0953 13 C :dzz -0.0255 14 C :fxxz 0.2890 15 C :fyyz 0.2890 16 C :fzzz 0.3477 17 O :s 0.1361 18 O :s 0.6758 19 O :s -0.0159 20 O :s -0.8227 21 O :pz -0.2316 22 O :pz -0.0687 23 O :pz 0.2737 24 O :dxx -0.0125 25 O :dyy -0.0125 26 O :dzz -0.0100 27 O :dxx 0.1518 28 O :dyy 0.1518 29 O :dzz -0.3128 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797 2 C :px 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106 3 C :px -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028 4 C :dxz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072 5 C :dxz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859 6 C :fxxx -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 7 C :fxyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 8 C :fxzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959 9 O :px -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694 10 O :px 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083 11 O :px -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342 12 O :dxz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070 13 O :dxz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811 14 O :fxxx -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 15 O :fxyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 16 O :fxzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032 Orbital 8 9 10 11 1 C :px -0.0000 0.1257 -0.0248 0.1224 2 C :px 0.0000 -0.1548 -0.0618 0.9298 3 C :px -0.0000 -0.1420 0.2069 -0.0566 4 C :dxz -0.0000 -0.5435 -1.0712 0.0950 5 C :dxz 0.0000 0.1314 0.7653 -0.1200 6 C :fxxx 0.2041 0.1270 -0.0508 -0.1063 7 C :fxyy -0.6124 0.1270 -0.0508 -0.1063 8 C :fxzz 0.0000 -0.4803 0.2664 -0.4670 9 O :px 0.0000 1.3909 -1.0677 -3.5629 10 O :px 0.0000 -2.2743 1.6926 5.7047 11 O :px -0.0000 -0.0130 -0.2038 0.3754 12 O :dxz 0.0000 -0.0246 0.0122 -0.0084 13 O :dxz -0.0000 -0.3563 0.3187 -0.1504 14 O :fxxx 0.0011 0.1805 -0.1200 -0.3909 15 O :fxyy -0.0034 0.1805 -0.1200 -0.3909 16 O :fxzz -0.0000 0.1127 -0.0949 -0.4421 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797 2 C :py 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106 3 C :py -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028 4 C :dyz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072 5 C :dyz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859 6 C :fxxy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 7 C :fyyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 8 C :fyzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959 9 O :py -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694 10 O :py 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083 11 O :py -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342 12 O :dyz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070 13 O :dyz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811 14 O :fxxy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 15 O :fyyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 16 O :fyzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032 Orbital 8 9 10 11 1 C :py -0.0000 0.1257 -0.0248 0.1224 2 C :py 0.0000 -0.1548 -0.0618 0.9298 3 C :py -0.0000 -0.1420 0.2069 -0.0566 4 C :dyz 0.0000 -0.5435 -1.0712 0.0950 5 C :dyz -0.0000 0.1314 0.7653 -0.1200 6 C :fxxy -0.6124 0.1270 -0.0508 -0.1063 7 C :fyyy 0.2041 0.1270 -0.0508 -0.1063 8 C :fyzz -0.0000 -0.4803 0.2664 -0.4670 9 O :py -0.0000 1.3909 -1.0677 -3.5629 10 O :py 0.0000 -2.2743 1.6926 5.7047 11 O :py 0.0000 -0.0130 -0.2038 0.3754 12 O :dyz 0.0000 -0.0246 0.0122 -0.0084 13 O :dyz -0.0000 -0.3563 0.3187 -0.1504 14 O :fxxy -0.0034 0.1805 -0.1200 -0.3909 15 O :fyyy 0.0011 0.1805 -0.1200 -0.3909 16 O :fyzz -0.0000 0.1127 -0.0949 -0.4421 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0270 -0.0258 0.0764 1.1780 -0.0323 0.0246 2 C :dxy -1.0082 -0.1204 -0.0272 -0.6096 0.0537 -0.0484 3 C :fxyz -0.0026 0.0920 0.9927 -0.0626 0.0759 -0.0446 4 O :dxy 0.0009 -0.0162 -0.0139 0.0065 -0.0292 -1.1646 5 O :dxy -0.0539 0.9991 -0.1399 0.0671 0.0089 0.5894 6 O :fxyz 0.0033 -0.0064 -0.0401 0.0132 1.0001 -0.0269 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:27:11 2019 Host name : nazare022.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 -20.6218 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5311 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 : -112.8636920702128492 Iter. 1: Coupled cluster CC2 energy : -112.8580674058892583 Iter. 2: Coupled cluster CC2 energy : -112.9031704853480420 Iter. 3: Coupled cluster CC2 energy : -112.9469967229818081 Iter. 4: Coupled cluster CC2 energy : -113.0360828843970893 Iter. 5: Coupled cluster CC2 energy : -112.9181266839237452 Iter. 6: Coupled cluster CC2 energy : -113.0143592387520357 Iter. 7: Coupled cluster CC2 energy : -113.0313491998698510 Iter. 8: Coupled cluster CC2 energy : -113.0304179071703885 Iter. 9: Coupled cluster CC2 energy : -113.0293054422279795 Iter. 10: Coupled cluster CC2 energy : -113.0291740479083984 Iter. 11: Coupled cluster CC2 energy : -113.0291423353165072 Iter. 12: Coupled cluster CC2 energy : -113.0287194529842907 Iter. 13: Coupled cluster CC2 energy : -113.0287382553224518 Iter. 14: Coupled cluster CC2 energy : -113.0287024539305349 Iter. 15: Coupled cluster CC2 energy : -113.0286979243325476 Iter. 16: Coupled cluster CC2 energy : -113.0286972098487439 Iter. 17: Coupled cluster CC2 energy : -113.0286976207201803 Iter. 18: Coupled cluster CC2 energy : -113.0286973570807021 Iter. 19: Coupled cluster CC2 energy : -113.0286975085012813 Iter. 20: Coupled cluster CC2 energy : -113.0286974646314349 Iter. 21: Coupled cluster CC2 energy : -113.0286974687675610 CC2 energy converged to within 0.10D-07 is -113.028697468768 Final 2-norm of the CC vector function: 1.48860124D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4465158774 Total MP2 energy: -112.8636920702 Total CC2 energy: -113.0286974688 +--------------------------------------------+ ! 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. 97 Start vector guessed from diagonal ... selected element no. 82 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 0.1868727848 5.0850671464 2 0.2040787309 5.5532647550 3 0.4182191437 11.3803218036 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.841824683937574 @@ 1 2 -112.824618737890987 @@ 1 3 -112.610478325050877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8302 % Double Excitation Contribution : 23.1698 % ||T1||/||T2|| : 1.8210 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 | | 0.596048 | | 3 3 | 1 1 | 97 | | 0.596048 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.179026 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.301385 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.179026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.175306 Printed all double excitations greater than 0.096270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1407 % Double Excitation Contribution : 13.8593 % ||T1||/||T2|| : 2.4931 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 | | -0.645304 | | 3 3 | 1 1 | 97 | | 0.645304 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.074815 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074815 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.188213 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.096317 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.188213 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.096317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.185624 Printed all double excitations greater than 0.074456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2154 % Double Excitation Contribution : 14.7846 % ||T1||/||T2|| : 2.4008 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 | | -0.338903 | | 1 1 | 1 3 | 55 | | 0.805654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.116004 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.166710 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.166710 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.128791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.184624 Printed all double excitations greater than 0.076901 -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 82 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 0.1412382765 3.8432890070 2 0.1687186575 4.5910682130 3 0.2986534397 8.1267734940 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.887459192266036 @@ 1 2 -112.859978811255431 @@ 1 3 -112.730044029042986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4799 % Double Excitation Contribution (+/-): 2.6668 % / 0.8533 % ||T1||/||T2|| : 5.2353 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 | | 0.680018 | | 3 3 | 1 1 | 97 | | 0.680018 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.132765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6375 % Double Excitation Contribution (+/-): 0.5736 % / 3.7889 % ||T1||/||T2|| : 4.6822 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 | | -0.680146 | | 3 3 | 1 1 | 97 | | 0.680146 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.154803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0863 % Double Excitation Contribution (+/-): 1.0411 % / 1.8726 % ||T1||/||T2|| : 5.7724 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 | | -0.220879 | | 1 1 | 1 3 | 55 | | 0.913152 | | 1 1 | 3 3 | 57 | | -0.210021 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.053523 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.067369 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.053523 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.067369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034139 ******************************************************************************* -------------------------- 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 0.2231461206 6.0721148237 2 0.3544348717 9.6446634708 3 0.4322385595 11.7618095125 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.805551348126329 @@ 2 2 -112.674262597082290 @@ 2 3 -112.596458909282916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1717 % Double Excitation Contribution : 11.8283 % ||T1||/||T2|| : 2.7303 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 | | 0.919284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.086230 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.153762 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.129977 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.108460 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.095047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187800 Printed all double excitations greater than 0.068785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7206 % Double Excitation Contribution : 10.2794 % ||T1||/||T2|| : 2.9543 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 | | 0.926137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.179635 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.145771 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.073433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1674 % Double Excitation Contribution : 28.8326 % ||T1||/||T2|| : 1.5711 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 | | -0.219842 | | 1 2 | 2 1 | 47 | | 0.217839 | | 2 1 | 1 2 | 16 | | -0.748238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.169963 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.124187 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.125082 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.279376 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.237778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.168721 Printed all double excitations greater than 0.107392 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1841002706 5.0096231958 2 0.3154098029 8.5827373305 3 0.3460455031 9.4163771384 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.844597198193071 @@ 2 2 -112.713287665860065 @@ 2 3 -112.682651965688251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8756 % Double Excitation Contribution (+/-): 0.8846 % / 2.2398 % ||T1||/||T2|| : 5.5683 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 | | -0.245210 | | 2 1 | 1 3 | 31 | | 0.932778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.051701 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.052834 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.069100 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.039709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8425 % Double Excitation Contribution (+/-): 0.7323 % / 2.4252 % ||T1||/||T2|| : 5.5381 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 | | 0.918936 | | 2 1 | 1 2 | 16 | | 0.264820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.084992 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.059673 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.067225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6696 % Double Excitation Contribution (+/-): 1.2954 % / 4.0350 % ||T1||/||T2|| : 4.2143 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 | | 0.625107 | | 2 1 | 1 2 | 16 | | -0.684156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.059095 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.072554 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.079078 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.099298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046175 ******************************************************************************* -------------------------- 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 0.2231461206 6.0721148237 2 0.3544348717 9.6446634708 3 0.4322385595 11.7618095125 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.805551348126329 @@ 3 2 -112.674262597082290 @@ 3 3 -112.596458909282930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1717 % Double Excitation Contribution : 11.8283 % ||T1||/||T2|| : 2.7303 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 | | 0.919284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.086230 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.129977 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.153762 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.095047 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.108460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187800 Printed all double excitations greater than 0.068785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7206 % Double Excitation Contribution : 10.2794 % ||T1||/||T2|| : 2.9543 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 | | 0.926137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.073433 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.145771 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.179635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1674 % Double Excitation Contribution : 28.8326 % ||T1||/||T2|| : 1.5711 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 | | -0.219842 | | 1 3 | 2 1 | 53 | | 0.217839 | | 3 1 | 1 2 | 16 | | -0.748238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.125082 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.124187 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.169963 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.237778 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.279376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.168721 Printed all double excitations greater than 0.107392 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1841002706 5.0096231958 2 0.3154098029 8.5827373305 3 0.3460455031 9.4163771384 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.844597198193071 @@ 3 2 -112.713287665860051 @@ 3 3 -112.682651965688251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8756 % Double Excitation Contribution (+/-): 0.8846 % / 2.2398 % ||T1||/||T2|| : 5.5683 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 | | -0.245210 | | 3 1 | 1 3 | 31 | | 0.932778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.069100 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.051701 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.039709 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.052834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8425 % Double Excitation Contribution (+/-): 0.7323 % / 2.4252 % ||T1||/||T2|| : 5.5381 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 | | 0.918936 | | 3 1 | 1 2 | 16 | | 0.264820 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.067225 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.084992 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.059673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6696 % Double Excitation Contribution (+/-): 1.2954 % / 4.0350 % ||T1||/||T2|| : 4.2143 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 | | 0.625107 | | 3 1 | 1 2 | 16 | | -0.684156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.059095 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.099298 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.072554 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.079078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046175 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1905472715 5.1850550147 2 0.2040800107 5.5532995796 3 0.5686152537 15.4728081360 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.838150197275780 @@ 4 2 -112.824617458108975 @@ 4 3 -112.460082215071310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3648 % Double Excitation Contribution : 16.6352 % ||T1||/||T2|| : 2.2386 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 | | 0.635111 | | 3 2 | 1 1 | 19 | | -0.634941 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.165477 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.165522 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.165514 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.165468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.182609 Printed all double excitations greater than 0.081573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8929 % Double Excitation Contribution : 20.1071 % ||T1||/||T2|| : 1.9933 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 | | 0.621470 | | 3 2 | 1 1 | 19 | | 0.621454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.187772 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.174742 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.187772 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.174742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.178766 Printed all double excitations greater than 0.089682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0781 % Double Excitation Contribution : 22.9219 % ||T1||/||T2|| : 1.8337 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 | | 0.181542 | | 2 3 | 2 1 | 35 | | 0.591926 | | 3 2 | 1 1 | 19 | | 0.181464 | | 3 2 | 2 1 | 20 | | 0.591690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.202715 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.207650 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.207734 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.202636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.175588 Printed all double excitations greater than 0.095754 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 3 5.73042899D-01 1.47154202D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16866698 2 0.18907748 3 0.57304290 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00147154 ==== 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 0.1687247103 4.5912329179 2 0.1891306347 5.1465063670 3 0.5710207414 15.5382647848 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.859972758461467 @@ 4 2 -112.839566834057138 @@ 4 3 -112.457676727415489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6382 % Double Excitation Contribution (+/-): 0.5735 % / 3.7883 % ||T1||/||T2|| : 4.6825 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 | | 0.680157 | | 3 2 | 1 1 | 19 | | 0.680134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.080917 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.073865 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.080917 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.073870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4126 % Double Excitation Contribution (+/-): 0.6221 % / 4.9653 % ||T1||/||T2|| : 4.1106 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 | | -0.675838 | | 3 2 | 1 1 | 19 | | 0.675900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.094825 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.080720 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.094804 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.080723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5124 % Double Excitation Contribution (+/-): 2.1408 % / 6.3467 % ||T1||/||T2|| : 3.2836 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 | | 0.651131 | | 3 2 | 2 1 | 20 | | 0.649023 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.082319 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.107859 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.082038 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.110124 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.110486 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.107490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 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 : -113.0286974687675610 Iter. 1: Coupled cluster CCSD energy : -112.7060006854570702 Iter. 2: Coupled cluster CCSD energy : -112.8648397475855489 Iter. 3: Coupled cluster CCSD energy : -112.8952096796266318 Iter. 4: Coupled cluster CCSD energy : -112.8877685163000990 Iter. 5: Coupled cluster CCSD energy : -112.8794194415987278 Iter. 6: Coupled cluster CCSD energy : -112.8762847262761397 Iter. 7: Coupled cluster CCSD energy : -112.8749829993743248 Iter. 8: Coupled cluster CCSD energy : -112.8747781034432762 Iter. 9: Coupled cluster CCSD energy : -112.8746945402746036 Iter. 10: Coupled cluster CCSD energy : -112.8747526718661334 Iter. 11: Coupled cluster CCSD energy : -112.8747298572285018 Iter. 12: Coupled cluster CCSD energy : -112.8747263492108885 Iter. 13: Coupled cluster CCSD energy : -112.8747326677740972 Iter. 14: Coupled cluster CCSD energy : -112.8747344830951818 Iter. 15: Coupled cluster CCSD energy : -112.8747366651653863 Iter. 16: Coupled cluster CCSD energy : -112.8747375292869322 Iter. 17: Coupled cluster CCSD energy : -112.8747374536622630 Iter. 18: Coupled cluster CCSD energy : -112.8747375002015616 Iter. 19: Coupled cluster CCSD energy : -112.8747374649190789 Iter. 20: Coupled cluster CCSD energy : -112.8747374776725252 Iter. 21: Coupled cluster CCSD energy : -112.8747374753063895 CCSD energy converged to within 0.10D-07 is -112.874737475306 Final 2-norm of the CC vector function: 5.67779944D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4465158774 Total RSTAR energy: -113.0286974688 Total CCSD energy: -112.8747374753 +--------------------------------------------+ ! 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 0.0920631499 2.5051657426 2 0.1803115923 4.9065280144 3 0.4549845348 12.3807589850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.782674325441178 @@ 1 2 -112.694425883050585 @@ 1 3 -112.419752940545791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7002 % Double Excitation Contribution : 10.2998 % ||T1||/||T2|| : 2.9511 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 | | -0.661076 | | 3 3 | 1 1 | 97 | | 0.661076 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.083051 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.083051 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.156576 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.156576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189420 Printed all double excitations greater than 0.064187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8167 % Double Excitation Contribution : 10.1833 % ||T1||/||T2|| : 2.9699 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 | | -0.402983 | | 2 2 | 1 1 | 82 | | 0.589768 | | 3 3 | 1 1 | 97 | | 0.589768 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.133573 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.148628 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.133573 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.074006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189543 Printed all double excitations greater than 0.063823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0424 % Double Excitation Contribution : 25.9576 % ||T1||/||T2|| : 1.6889 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 | | -0.389188 | | 1 1 | 1 3 | 55 | | 0.596781 | | 1 1 | 2 3 | 56 | | 0.207431 | | 2 2 | 1 1 | 82 | | 0.272663 | | 3 3 | 1 1 | 97 | | 0.272663 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.140686 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.140686 | | 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.129047 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.167617 | | 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | -0.117238 | | 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.129047 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.167617 | | 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | -0.117238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.172096 Printed all double excitations greater than 0.101897 -------------------------- 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 0.0489512532 1.3320313591 2 0.0721456285 1.9631824165 3 0.2253057843 6.1308822625 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.825786222079145 @@ 1 2 -112.802591846796119 @@ 1 3 -112.649431690961634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6928 % Double Excitation Contribution (+/-): 1.1821 % / 1.1252 % ||T1||/||T2|| : 6.5071 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 | | 0.684870 | | 3 3 | 1 1 | 97 | | 0.684870 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.040866 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.045243 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.040866 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.045243 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.075362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1330 % Double Excitation Contribution (+/-): 0.3877 % / 2.4793 % ||T1||/||T2|| : 5.8206 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 | | -0.687710 | | 3 3 | 1 1 | 97 | | 0.687710 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049253 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.049253 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.107000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5478 % Double Excitation Contribution (+/-): 0.2904 % / 1.1618 % ||T1||/||T2|| : 8.2378 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 | | 0.937353 | | 1 1 | 3 3 | 57 | | -0.261596 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.025224 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.034712 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.027933 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.025224 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.034712 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.027933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024101 ******************************************************************************* -------------------------- 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 0.1362736900 3.7081957368 2 0.2390654090 6.5053006962 3 0.3884338288 10.5698221566 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.738463785286527 @@ 2 2 -112.635672066285522 @@ 2 3 -112.486303646471725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8385 % Double Excitation Contribution : 9.1615 % ||T1||/||T2|| : 3.1489 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 | | 0.935249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081494 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079799 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.165460 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.095596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190619 Printed all double excitations greater than 0.060536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7706 % Double Excitation Contribution : 10.2294 % ||T1||/||T2|| : 2.9624 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 | | 0.914819 | | 1 2 | 3 1 | 48 | | -0.212336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.198057 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.111331 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.094514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189495 Printed all double excitations greater than 0.063967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6052 % Double Excitation Contribution : 55.3948 % ||T1||/||T2|| : 0.8973 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 | | -0.639815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.325903 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.159210 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.398364 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.156362 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.301712 | | 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | -0.246565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.133574 Printed all double excitations greater than 0.148855 ******************************************************************************* -------------------------- 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 0.0990071771 2.6941223346 2 0.2004351846 5.4541188186 3 0.2916807056 7.9370357479 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.775730298243147 @@ 2 2 -112.674302290660691 @@ 2 3 -112.583056769664438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0917 % Double Excitation Contribution (+/-): 0.2880 % / 1.6202 % ||T1||/||T2|| : 7.1696 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 | | 0.955816 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.028858 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.062474 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.045813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5116 % Double Excitation Contribution (+/-): 0.2545 % / 2.2340 % ||T1||/||T2|| : 6.2599 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 | | 0.941984 | | 1 2 | 3 1 | 48 | | -0.224581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.093798 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.034336 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.063101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7304 % Double Excitation Contribution (+/-): 0.5082 % / 7.7614 % ||T1||/||T2|| : 3.3305 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 | | -0.912852 | | 2 1 | 2 2 | 17 | | 0.206347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.073635 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.100752 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.064362 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.100097 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.123605 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.131288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057514 ******************************************************************************* -------------------------- 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 0.1362736900 3.7081957368 2 0.2390654090 6.5053006962 3 0.3884338288 10.5698221566 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.738463785286527 @@ 3 2 -112.635672066285522 @@ 3 3 -112.486303646471725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8385 % Double Excitation Contribution : 9.1615 % ||T1||/||T2|| : 3.1489 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 | | 0.935249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081494 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079799 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.095596 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.165460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190619 Printed all double excitations greater than 0.060536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7706 % Double Excitation Contribution : 10.2294 % ||T1||/||T2|| : 2.9624 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 | | 0.914819 | | 1 3 | 3 1 | 54 | | -0.212336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.094514 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.111331 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.198057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189495 Printed all double excitations greater than 0.063967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6052 % Double Excitation Contribution : 55.3948 % ||T1||/||T2|| : 0.8973 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 | | -0.639815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.159210 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.325903 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.156362 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.398364 | | 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.246565 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.301712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.133574 Printed all double excitations greater than 0.148855 ******************************************************************************* -------------------------- 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 0.0990071771 2.6941223346 2 0.2004351846 5.4541188186 3 0.2916807056 7.9370357479 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.775730298243161 @@ 3 2 -112.674302290660691 @@ 3 3 -112.583056769664438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0917 % Double Excitation Contribution (+/-): 0.2880 % / 1.6202 % ||T1||/||T2|| : 7.1696 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 | | 0.955816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.028858 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.045813 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.062474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5116 % Double Excitation Contribution (+/-): 0.2545 % / 2.2340 % ||T1||/||T2|| : 6.2599 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 | | 0.941984 | | 1 3 | 3 1 | 54 | | -0.224581 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.063101 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.093798 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.034336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7304 % Double Excitation Contribution (+/-): 0.5082 % / 7.7614 % ||T1||/||T2|| : 3.3305 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 | | -0.912852 | | 3 1 | 2 2 | 17 | | 0.206347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.064362 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.100752 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.073635 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.100097 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.131288 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.123605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057514 ******************************************************************************* -------------------------- 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 0.0891506763 2.4259133041 2 0.0920633940 2.5051723847 3 0.4415253988 12.0145172660 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.785586799054542 @@ 4 2 -112.782674081345277 @@ 4 3 -112.433212076475584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3328 % Double Excitation Contribution : 11.6672 % ||T1||/||T2|| : 2.7516 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 | | 0.656096 | | 3 2 | 1 1 | 19 | | -0.656088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.130603 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.130605 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.130605 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.130603 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.085234 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.085233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.187971 Printed all double excitations greater than 0.068315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2646 % Double Excitation Contribution : 14.7354 % ||T1||/||T2|| : 2.4055 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 | | 0.644522 | | 3 2 | 1 1 | 19 | | 0.644527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159615 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.145690 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.159614 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.145691 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.080973 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.080974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.184678 Printed all double excitations greater than 0.076774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8275 % Double Excitation Contribution : 99.1725 % ||T1||/||T2|| : 0.0913 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 | | -0.083141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.245862 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.245862 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.874936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.018193 Printed all double excitations greater than 0.199171 ******************************************************************************* -------------------------- 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 0.0721378375 1.9629704117 2 0.0844454481 2.2978775336 3 0.3973228283 10.8117041368 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.802599637828806 @@ 4 2 -112.790292027185117 @@ 4 3 -112.477414646986347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1326 % Double Excitation Contribution (+/-): 0.3877 % / 2.4796 % ||T1||/||T2|| : 5.8202 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 | | 0.687711 | | 3 2 | 1 1 | 19 | | 0.687705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059470 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047533 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059471 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047533 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.049258 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.049257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3287 % Double Excitation Contribution (+/-): 0.3459 % / 3.3254 % ||T1||/||T2|| : 5.1224 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 | | -0.685253 | | 3 2 | 1 1 | 19 | | 0.685252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.075582 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.055990 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.075582 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.055990 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.047706 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.047706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0685 % Double Excitation Contribution (+/-): 6.0622 % / 93.8693 % ||T1||/||T2|| : 0.0262 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 | | 0.014364 | | 2 3 | 2 1 | 35 | | 0.008438 | | 2 3 | 3 1 | 36 | | 0.007261 | | 3 2 | 1 1 | 19 | | -0.014365 | | 3 2 | 2 1 | 20 | | -0.008437 | | 3 2 | 3 1 | 21 | | -0.007261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.263600 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.227369 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.263600 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.838507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.005233 Printed all double excitations greater than 0.199932 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 : -112.8747374753063895 Iter. 1: Coupled cluster CC3 energy : -112.9573719677120067 Iter. 2: Coupled cluster CC3 energy : -112.9497970720162954 Iter. 3: Coupled cluster CC3 energy : -112.9742532503717030 Iter. 4: Coupled cluster CC3 energy : -112.9880589800087591 Iter. 5: Coupled cluster CC3 energy : -112.9862697591688061 Iter. 6: Coupled cluster CC3 energy : -112.9868377662363912 Iter. 7: Coupled cluster CC3 energy : -112.9868698438089609 Iter. 8: Coupled cluster CC3 energy : -112.9869071930091025 Iter. 9: Coupled cluster CC3 energy : -112.9868988327682757 Iter. 10: Coupled cluster CC3 energy : -112.9869039688489352 Iter. 11: Coupled cluster CC3 energy : -112.9869050028025725 Iter. 12: Coupled cluster CC3 energy : -112.9869090257580808 Iter. 13: Coupled cluster CC3 energy : -112.9869119239843798 Iter. 14: Coupled cluster CC3 energy : -112.9869129452269334 Iter. 15: Coupled cluster CC3 energy : -112.9869130262482031 Iter. 16: Coupled cluster CC3 energy : -112.9869130039017620 Iter. 17: Coupled cluster CC3 energy : -112.9869130122128524 CC3 energy converged to within 0.10D-07 is -112.986913012213 Final 2-norm of the CC vector function: 1.06098348D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4465158774 Total RSTAR energy: -112.8747374753 Total CC3 energy: -112.9869130122 +--------------------------------------------+ ! 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.454985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0384046569 1.0450438749 2 0.1352012060 3.6790119628 3 0.1610600371 4.3826665507 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.948508355292986 @@ 1 2 -112.851711806189115 @@ 1 3 -112.825852975101071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0804 % Double Excitation Contribution : 75.9196 % ||T1||/||T2|| : 0.5632 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 | | 0.339619 | | 3 3 | 1 1 | 97 | | 0.339619 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.237759 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.714630 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.237759 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.176297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.098144 Printed all double excitations greater than 0.174264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6994 % Double Excitation Contribution : 33.3006 % ||T1||/||T2|| : 1.4153 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 | | -0.567209 | | 3 3 | 1 1 | 97 | | 0.567209 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.348910 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.147677 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.348910 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.147677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.163339 Printed all double excitations greater than 0.115413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4926 % Double Excitation Contribution : 34.5074 % ||T1||/||T2|| : 1.3777 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 | | -0.256441 | | 2 2 | 1 1 | 82 | | 0.535957 | | 3 3 | 1 1 | 97 | | 0.535957 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.381747 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.343677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.161855 Printed all double excitations greater than 0.117486 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 2 2.41426312D-01-1.76379983D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.41426312D-01 1.76379983D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15957583 2 0.24142631 3 0.24142631 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.01763800 3 0.01763800 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.31449589D-01 2.66580486D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.31449589D-01-2.66580486D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15710454 2 0.23144959 3 0.23144959 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02665805 3 -0.02665805 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.29263506D-01-3.16734213D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.29263506D-01 3.16734213D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15202117 2 0.22926351 3 0.22926351 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.03167342 3 0.03167342 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28736362D-01 3.19532912D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28736362D-01-3.19532912D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15069199 2 0.22873636 3 0.22873636 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03195329 3 -0.03195329 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28300531D-01 3.29335657D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28300531D-01-3.29335657D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15068897 2 0.22830053 3 0.22830053 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03293357 3 -0.03293357 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28198165D-01 3.27991164D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28198165D-01-3.27991164D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15035583 2 0.22819817 3 0.22819817 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03279912 3 -0.03279912 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28029508D-01 3.26596958D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28029508D-01-3.26596958D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15034494 2 0.22802951 3 0.22802951 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265970 3 -0.03265970 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28051008D-01 3.26052768D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28051008D-01-3.26052768D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15036352 2 0.22805101 3 0.22805101 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03260528 3 -0.03260528 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28061068D-01 3.26095677D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28061068D-01-3.26095677D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22806107 3 0.22806107 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03260957 3 -0.03260957 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28086156D-01 3.26769428D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28086156D-01-3.26769428D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22808616 3 0.22808616 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03267694 3 -0.03267694 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28086598D-01 3.26539428D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28086598D-01-3.26539428D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22808660 3 0.22808660 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265394 3 -0.03265394 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28036452D-01 3.26585389D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28036452D-01-3.26585389D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22803645 3 0.22803645 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265854 3 -0.03265854 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27978506D-01 3.26040630D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27978506D-01-3.26040630D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22797851 3 0.22797851 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03260406 3 -0.03260406 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27957943D-01 3.26271346D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27957943D-01-3.26271346D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22795794 3 0.22795794 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262713 3 -0.03262713 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27960284D-01 3.26250393D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27960284D-01-3.26250393D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22796028 3 0.22796028 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262504 3 -0.03262504 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27946540D-01 3.26113230D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27946540D-01-3.26113230D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22794654 3 0.22794654 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03261132 3 -0.03261132 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27942251D-01 3.26295600D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27942251D-01-3.26295600D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22794225 3 0.22794225 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262956 3 -0.03262956 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27957078D-01 3.26606329D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27957078D-01-3.26606329D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22795708 3 0.22795708 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03266063 3 -0.03266063 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27965346D-01 3.26534228D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27965346D-01-3.26534228D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22796535 3 0.22796535 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265342 3 -0.03265342 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27973594D-01 3.26538137D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27973594D-01-3.26538137D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22797359 3 0.22797359 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265381 3 -0.03265381 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27986575D-01 3.26450977D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27986575D-01-3.26450977D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22798657 3 0.22798657 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03264510 3 -0.03264510 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27999379D-01 3.26385713D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27999379D-01-3.26385713D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22799938 3 0.22799938 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263857 3 -0.03263857 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27963253D-01 3.26342897D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27963253D-01-3.26342897D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22796325 3 0.22796325 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263429 3 -0.03263429 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27958120D-01 3.26318652D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27958120D-01-3.26318652D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22795812 3 0.22795812 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263187 3 -0.03263187 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27960403D-01 3.26292223D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27960403D-01-3.26292223D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22796040 3 0.22796040 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262922 3 -0.03262922 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27949769D-01 3.26390327D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27949769D-01-3.26390327D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22794977 3 0.22794977 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263903 3 -0.03263903 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27957878D-01 3.26388380D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27957878D-01-3.26388380D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22795788 3 0.22795788 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263884 3 -0.03263884 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27956665D-01 3.26616575D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27956665D-01-3.26616575D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22795666 3 0.22795666 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03266166 3 -0.03266166 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27947177D-01 3.26573350D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27947177D-01-3.26573350D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22794718 3 0.22794718 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265734 3 -0.03265734 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27941275D-01 3.26490162D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27941275D-01-3.26490162D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22794128 3 0.22794128 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03264902 3 -0.03264902 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27954338D-01 3.26393371D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27954338D-01-3.26393371D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22795434 3 0.22795434 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263934 3 -0.03263934 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27971106D-01 3.26402640D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27971106D-01-3.26402640D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22797111 3 0.22797111 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03264026 3 -0.03264026 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27988445D-01 3.26282124D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27988445D-01-3.26282124D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22798844 3 0.22798844 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262821 3 -0.03262821 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27993873D-01 3.26329254D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27993873D-01-3.26329254D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22799387 3 0.22799387 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263293 3 -0.03263293 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28001467D-01 3.26301521D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28001467D-01-3.26301521D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22800147 3 0.22800147 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263015 3 -0.03263015 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27995463D-01 3.26291797D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27995463D-01-3.26291797D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22799546 3 0.22799546 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262918 3 -0.03262918 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27995945D-01 3.26268264D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27995945D-01-3.26268264D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22799594 3 0.22799594 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03262683 3 -0.03262683 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27999524D-01 3.26344659D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27999524D-01-3.26344659D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22799952 3 0.22799952 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263447 3 -0.03263447 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28000133D-01 3.26392301D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28000133D-01-3.26392301D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22800013 3 0.22800013 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03263923 3 -0.03263923 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27999591D-01 3.26513340D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27999591D-01-3.26513340D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15037078 2 0.22799959 3 0.22799959 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03265133 3 -0.03265133 ==== 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 15:34:00 2019 Host name : nazare022.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 1 hour 7 minutes 45 seconds Total wall time used in DALTON: 6 minutes 49 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 ========================