************************************************************************ *************** 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) : Thu Jan 16 08:39:33 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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 5 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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.08123853 Isotope 1 1 : 0.00000000 0.00000000 -2.81876147 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.8187614682 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.306979 0.000000 1.000000 0.000000 IC 2.306979 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 219065.24 MHz ( 7.307230 cm-1) @ Nuclear repulsion energy : 5.862068965517 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.43770643 -3.65428500 -12.18938271 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884279 -10.684840 -8.072463 -2.436535 -0.681612 -0.307602 -0.222224 -0.165948 -0.020646 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:39:33 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.008721133 1.23D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003964 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.072004042 2.46D-01 -6.33D-02 5 2 2 0 Virial theorem: -V/T = 1.999901 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.076424531 6.99D-02 -4.42D-03 5 2 2 0 Virial theorem: -V/T = 2.000965 @ MULPOP H 0.16; Cl -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.076937303 1.97D-02 -5.13D-04 5 2 2 0 Virial theorem: -V/T = 2.000650 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.077016811 4.96D-03 -7.95D-05 5 2 2 0 Virial theorem: -V/T = 2.000683 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.077021760 1.33D-03 -4.95D-06 5 2 2 0 Virial theorem: -V/T = 2.000685 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.077022005 1.78D-04 -2.44D-07 5 2 2 0 Virial theorem: -V/T = 2.000688 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.077022010 3.73D-05 -5.42D-09 5 2 2 0 Virial theorem: -V/T = 2.000688 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.077022010 4.24D-06 -2.00D-10 5 2 2 0 Virial theorem: -V/T = 2.000688 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.077022010 6.54D-07 -1.76D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.077022010187 6.54D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85967073 -10.57875705 -8.04537795 -1.07980156 -0.56935850 0.06516003 0.30727756 0.37246372 0.50958960 0.66356799 0.82258507 1.36219436 1.46670552 1.77563972 1.94910189 2.23796919 2.24047147 2.37087691 2.93092091 3.44912155 4.12686760 4.46666333 4.69948980 4.89573614 5.82240773 2 B1 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029 1.73324075 2.23727469 2.41323145 2.44080773 3.82216887 4.05733181 4.36052171 3 B2 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029 1.73324075 2.23727469 2.41323145 2.44080773 3.82216887 4.05733181 4.36052171 4 A2 0.66356799 2.23796919 2.37087691 3.44912155 E(LUMO) : 0.06516003 au (symmetry 1) - E(HOMO) : -0.46979251 au (symmetry 3) ------------------------------------------ gap : 0.53495254 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.077022010187 @ Nuclear repulsion: 5.862068965517 @ Electronic energy: -465.939090975705 @ Final gradient norm: 0.000000653605 Date and time (Linux) : Thu Jan 16 08:39:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0003 0.0008 -0.2162 -0.5807 -0.5851 0.0481 2 H :s 0.0000 0.0002 -0.0007 0.0398 0.0108 0.2166 -1.7008 3 H :s 0.0000 0.0003 -0.0002 0.0663 0.1024 -1.1184 1.4062 4 H :pz 0.0000 0.0001 0.0002 -0.0065 -0.0076 0.0145 -0.0078 5 H :pz 0.0000 0.0003 -0.0003 -0.0151 -0.0337 0.0010 0.0436 6 H :dxx -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705 7 H :dyy -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705 8 H :dzz 0.0000 0.0001 -0.0000 -0.0025 -0.0018 -0.0124 0.0717 9 Cl :s -1.0000 -0.0007 -0.0002 0.0013 -0.0014 -0.0109 0.0018 10 Cl :s 0.0001 0.9947 -0.0042 0.0132 -0.0033 -0.0635 0.0289 11 Cl :s 0.0004 -0.0118 0.0021 -0.9302 0.2077 0.1179 0.0648 12 Cl :s -0.0000 0.0047 0.0011 -0.0041 -0.0032 -0.0859 -0.2044 13 Cl :s -0.0002 -0.0024 -0.0007 0.0014 0.1252 1.0219 0.4950 14 Cl :pz 0.0000 -0.0043 -1.0064 -0.0027 -0.0141 0.1364 0.1047 15 Cl :pz -0.0001 -0.0019 -0.0245 0.0353 0.7111 -0.0530 0.1724 16 Cl :pz -0.0000 0.0000 0.0086 -0.0019 0.0067 -0.1980 -0.1560 17 Cl :pz 0.0000 0.0012 0.0112 -0.0082 -0.0415 -0.7651 -0.3366 18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129 19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129 20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0065 -0.0185 -0.0293 -0.0746 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910 23 Cl :dzz -0.0000 0.0017 -0.0000 -0.0066 -0.0312 -0.0983 -0.2476 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199 26 Cl :fzzz 0.0000 0.0002 0.0018 0.0014 0.0047 -0.0225 -0.0147 Orbital 8 9 10 11 12 13 14 1 H :s -0.0793 -0.3216 -0.0000 -0.3433 1.5636 -0.5421 -4.7361 2 H :s 0.3226 -0.1094 0.0000 1.2580 -0.3173 0.0410 5.1976 3 H :s -0.6136 1.9400 0.0000 -0.2065 0.8155 0.4203 1.5146 4 H :pz 0.0001 -0.0340 -0.0000 0.0223 -0.1249 0.0194 -0.0968 5 H :pz 0.0873 0.2157 0.0000 -0.5384 1.8904 -0.3974 0.4062 6 H :dxx -0.0114 0.0055 -0.0050 -0.0521 0.0727 -0.0214 -0.3028 7 H :dyy -0.0114 0.0055 0.0050 -0.0521 0.0727 -0.0214 -0.3028 8 H :dzz -0.0133 0.0105 -0.0000 -0.0450 0.1095 -0.0532 -0.3777 9 Cl :s -0.0198 0.0506 0.0000 0.0065 0.0015 -0.2168 -0.0077 10 Cl :s -0.0468 0.2978 0.0000 0.0224 -0.0765 -1.8217 -0.0669 11 Cl :s -0.3512 0.7587 0.0000 0.0544 -0.4839 -4.9187 -0.2133 12 Cl :s -1.3360 0.9363 0.0000 0.3538 0.7717 2.5329 0.2708 13 Cl :s 5.8472 -5.4944 -0.0000 -1.4160 -4.0349 -4.3609 -1.1676 14 Cl :pz -0.4962 -1.1321 -0.0000 -0.6730 0.3459 0.3608 -2.4887 15 Cl :pz -2.0212 -4.4837 -0.0000 -2.4118 1.5645 0.9722 -7.8419 16 Cl :pz 0.6958 1.5747 0.0000 0.9557 -0.4280 -0.5944 3.8994 17 Cl :pz 1.2601 3.7764 0.0000 1.5802 0.5996 -0.4334 3.9260 18 Cl :dxx -0.2146 0.1190 -0.0820 0.1100 0.1465 0.4782 0.0742 19 Cl :dyy -0.2146 0.1190 0.0820 0.1100 0.1465 0.4782 0.0742 20 Cl :dzz -0.2119 0.1569 0.0000 -0.0616 0.1030 0.4394 -0.0706 21 Cl :dxx -0.9766 0.7414 -0.4464 0.4812 0.8587 1.7574 0.2096 22 Cl :dyy -0.9766 0.7414 0.4464 0.4812 0.8587 1.7574 0.2096 23 Cl :dzz -1.0153 0.7241 0.0000 -0.1209 -0.1770 2.0024 0.1256 24 Cl :fxxz 0.0770 0.1638 0.0029 0.1140 -0.0193 -0.0917 0.4046 25 Cl :fyyz 0.0770 0.1638 -0.0029 0.1140 -0.0193 -0.0917 0.4046 26 Cl :fzzz 0.0808 0.1744 0.0000 0.0885 -0.0108 -0.0852 0.5284 Orbital 15 1 H :s 4.7628 2 H :s -6.6675 3 H :s -0.9797 4 H :pz 0.0444 5 H :pz -1.6084 6 H :dxx 0.3226 7 H :dyy 0.3226 8 H :dzz 0.3099 9 Cl :s -0.0292 10 Cl :s -0.2542 11 Cl :s -0.7036 12 Cl :s 0.5936 13 Cl :s -0.9390 14 Cl :pz -4.0534 15 Cl :pz -13.2689 16 Cl :pz 6.0862 17 Cl :pz 5.1626 18 Cl :dxx 0.0442 19 Cl :dyy 0.0442 20 Cl :dzz 0.1611 21 Cl :dxx 0.3357 22 Cl :dyy 0.3357 23 Cl :dzz 1.1414 24 Cl :fxxz 0.6385 25 Cl :fyyz 0.6385 26 Cl :fzzz 0.6687 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381 2 H :px -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882 3 H :dxz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253 4 Cl :px -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532 5 Cl :px -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970 6 Cl :px 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789 7 Cl :px 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566 8 Cl :dxz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859 9 Cl :dxz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389 10 Cl :fxxx 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 11 Cl :fxyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910 Orbital 8 9 10 11 12 1 H :px 0.0000 0.0778 1.0655 -0.7246 0.1024 2 H :px 0.0000 -0.3873 -0.4922 0.7692 -0.0804 3 H :dxz 0.0000 0.2320 0.5287 0.9281 -0.1149 4 Cl :px 0.0000 -0.1062 -0.3795 -0.6957 -2.9247 5 Cl :px 0.0000 -0.3971 -1.2753 -2.6357 -12.1368 6 Cl :px -0.0000 0.1479 0.5794 0.9723 3.6787 7 Cl :px -0.0000 0.2882 0.6240 0.9274 4.9173 8 Cl :dxz -0.0000 0.6223 -0.0367 -0.1312 0.0086 9 Cl :dxz 0.0000 -0.5315 0.1125 0.4806 -0.0463 10 Cl :fxxx -0.2041 -0.1050 0.1200 0.2611 1.0454 11 Cl :fxyy 0.6124 -0.1050 0.1200 0.2611 1.0454 12 Cl :fxzz -0.0000 0.5329 -0.1290 -0.1166 1.0802 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381 2 H :py -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882 3 H :dyz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253 4 Cl :py -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532 5 Cl :py -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970 6 Cl :py 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789 7 Cl :py 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566 8 Cl :dyz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859 9 Cl :dyz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389 10 Cl :fxxy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 11 Cl :fyyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0778 1.0655 -0.7246 0.1024 2 H :py 0.0000 -0.3873 -0.4922 0.7692 -0.0804 3 H :dyz -0.0000 0.2320 0.5287 0.9281 -0.1149 4 Cl :py 0.0000 -0.1062 -0.3795 -0.6957 -2.9247 5 Cl :py 0.0000 -0.3971 -1.2753 -2.6357 -12.1368 6 Cl :py -0.0000 0.1479 0.5794 0.9723 3.6787 7 Cl :py -0.0000 0.2882 0.6240 0.9274 4.9173 8 Cl :dyz 0.0000 0.6223 -0.0367 -0.1312 0.0086 9 Cl :dyz 0.0000 -0.5315 0.1125 0.4806 -0.0463 10 Cl :fxxy 0.6124 -0.1050 0.1200 0.2611 1.0454 11 Cl :fyyy -0.2041 -0.1050 0.1200 0.2611 1.0454 12 Cl :fyzz -0.0000 0.5329 -0.1290 -0.1166 1.0802 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0100 0.0463 -0.1467 0.9940 2 Cl :dxy 0.1639 -1.2321 -0.0566 0.0914 3 Cl :dxy 0.8927 0.8631 0.0569 -0.1350 4 Cl :fxyz -0.0058 -0.0317 0.9770 0.2245 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:39:33 2020 Host name : nazare094.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 -104.8597 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5788 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0454 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0437 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0437 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2840588466268059 Iter. 1: Coupled cluster CC2 energy : -460.2840328137639290 Iter. 2: Coupled cluster CC2 energy : -460.2848372343315191 Iter. 3: Coupled cluster CC2 energy : -460.2849329567810628 Iter. 4: Coupled cluster CC2 energy : -460.2849294651255150 Iter. 5: Coupled cluster CC2 energy : -460.2849288533889762 Iter. 6: Coupled cluster CC2 energy : -460.2849291622283090 Iter. 7: Coupled cluster CC2 energy : -460.2849291682849184 CC2 energy converged to within 0.10D-07 is -460.284929168285 Final 2-norm of the CC vector function: 3.31021643D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0770220102 Total MP2 energy: -460.2840588466 Total CC2 energy: -460.2849291683 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962600459 10.7827843572 2 0.6013899149 16.3646520354 3 0.6077855387 16.5386858104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.888669122343174 @@ 1 2 -459.683539253346169 @@ 1 3 -459.677143629599811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution : 2.8967 % ||T1||/||T2|| : 5.7899 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 | 22 | | 0.958394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.034836 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.056129 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.040252 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.038965 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.038104 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.038104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5821 % Double Excitation Contribution : 2.4179 % ||T1||/||T2|| : 6.3529 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 | 43 | | 0.688595 | | 3 3 | 1 1 | 53 | | -0.688586 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.031518 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.031526 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041207 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8359 % Double Excitation Contribution : 3.1641 % ||T1||/||T2|| : 5.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.869585 | | 1 1 | 3 2 | 24 | | 0.237676 | | 2 2 | 2 1 | 44 | | -0.238356 | | 3 3 | 2 1 | 54 | | -0.238363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.043150 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.057152 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.035927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035576 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2545384139 6.9263425781 2 0.5509590643 14.9923587833 3 0.5558221612 15.1246903800 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.030390754339464 @@ 1 2 -459.733970103961440 @@ 1 3 -459.729107007113555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4909 % Double Excitation Contribution (+/-): 0.1367 % / 0.3724 % ||T1||/||T2|| : 13.9798 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 | 22 | | 0.941088 | | 1 1 | 2 2 | 23 | | 0.264658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015855 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017551 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016170 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3955 % Double Excitation Contribution (+/-): 0.2131 % / 0.3914 % ||T1||/||T2|| : 12.8230 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 | 43 | | 0.654948 | | 3 3 | 1 1 | 53 | | 0.654910 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.018743 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.018730 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3260 % Double Excitation Contribution (+/-): 0.1965 % / 0.4775 % ||T1||/||T2|| : 12.1398 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 | 22 | | -0.234409 | | 1 1 | 2 2 | 23 | | 0.888727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.019501 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.016578 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.016473 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017540 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.016473 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016419 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217164038 6.0332102497 2 0.4795770292 13.0499548000 3 0.5514220006 15.0049559201 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.063212764476816 @@ 2 2 -459.805352139078650 @@ 2 3 -459.733507167686980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9972 % Double Excitation Contribution : 4.0028 % ||T1||/||T2|| : 4.8972 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 | 21 | | 0.956276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.103178 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.042692 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8859 % Double Excitation Contribution : 4.1141 % ||T1||/||T2|| : 4.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.941574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.094773 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.051437 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8597 % Double Excitation Contribution : 3.1403 % ||T1||/||T2|| : 5.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.964427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.036178 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067826 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.036815 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048442 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.036815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035442 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999027956 5.4396317756 2 0.4612377406 12.5509173724 3 0.5344578478 14.5433378414 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.085026372690095 @@ 2 2 -459.823691427657138 @@ 2 3 -459.750471320450970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.2085 % / 0.8041 % ||T1||/||T2|| : 9.8871 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 | 21 | | 0.961985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.043028 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7841 % Double Excitation Contribution (+/-): 0.3653 % / 0.8505 % ||T1||/||T2|| : 9.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.924282 | | 1 2 | 3 1 | 23 | | 0.270736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.038945 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.043513 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.024534 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.025430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0142 % Double Excitation Contribution (+/-): 0.2802 % / 0.7055 % ||T1||/||T2|| : 10.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.248369 | | 1 2 | 3 1 | 23 | | 0.952543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.021451 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.022525 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025761 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217164038 6.0332102497 2 0.4795770292 13.0499548000 3 0.5514220006 15.0049559201 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.063212764476816 @@ 3 2 -459.805352139078650 @@ 3 3 -459.733507167686980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9972 % Double Excitation Contribution : 4.0028 % ||T1||/||T2|| : 4.8972 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 | 25 | | 0.956276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045458 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.103178 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.042692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8859 % Double Excitation Contribution : 4.1141 % ||T1||/||T2|| : 4.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.941574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.051437 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.094773 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8597 % Double Excitation Contribution : 3.1403 % ||T1||/||T2|| : 5.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.964427 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.036815 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.036178 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048442 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067826 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.036815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035442 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999027956 5.4396317756 2 0.4612377406 12.5509173724 3 0.5344578478 14.5433378414 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.085026372690095 @@ 3 2 -459.823691427657138 @@ 3 3 -459.750471320450970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.2085 % / 0.8041 % ||T1||/||T2|| : 9.8871 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 | 25 | | 0.961985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025491 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.043028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7841 % Double Excitation Contribution (+/-): 0.3653 % / 0.8505 % ||T1||/||T2|| : 9.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.924282 | | 1 3 | 3 1 | 27 | | 0.270736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.024534 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.038945 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.043513 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.025430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0142 % Double Excitation Contribution (+/-): 0.2802 % / 0.7055 % ||T1||/||T2|| : 10.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.248369 | | 1 3 | 3 1 | 27 | | 0.952543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.021451 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.022525 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023640 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6013896121 16.3646437955 2 0.6031327263 16.4120763442 3 0.6507351503 17.7074041926 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.683539556155779 @@ 4 2 -459.681796442013763 @@ 4 3 -459.634194018025596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1776 % Double Excitation Contribution : 2.8224 % ||T1||/||T2|| : 5.8677 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 | 19 | | 0.687171 | | 3 2 | 1 1 | 9 | | 0.687151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044375 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037861 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037862 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2961 % Double Excitation Contribution : 2.7039 % ||T1||/||T2|| : 5.9986 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 | 19 | | -0.681290 | | 3 2 | 1 1 | 9 | | 0.681304 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.035577 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.035577 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.035576 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.035576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3542 % Double Excitation Contribution : 2.6458 % ||T1||/||T2|| : 6.0659 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 | 20 | | 0.679040 | | 3 2 | 2 1 | 10 | | -0.679073 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009609 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.007460 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009609 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011095 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.007460 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011093 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.008957 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.011700 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009895 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031383 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013700 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.006608 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031382 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006609 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.013530 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.013529 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031380 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006608 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.013529 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.008957 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009895 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.011699 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031380 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013699 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.006608 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.013529 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.021609 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008598 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.021608 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008598 | | 4 1 2 2 | 1 10 1 1 | 21 30 | 1326 | 0.006550 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.006527 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.021607 | | 1 1 3 2 | 2 5 1 1 | 26 25 | 1106 | -0.006551 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.021607 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008598 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008598 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.006527 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.006527 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.006527 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.007771 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009702 | | 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | -0.008177 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017331 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.009073 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.007771 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.010755 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.010731 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.011331 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017330 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.007575 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009702 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023471 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010139 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008050 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.010952 | | 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | 0.007395 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.007163 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.008582 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.010952 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009705 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017330 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.007771 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008524 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.007243 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.024906 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015588 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011339 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.007640 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007034 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014348 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010138 | | 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | -0.007223 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.010952 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.028427 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015202 | | 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | -0.009669 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.007707 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.010952 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.006813 | | 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.007505 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.009556 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.007576 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009705 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008523 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.007243 | | 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | 0.008176 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017329 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.009073 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.007639 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.007771 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008050 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.010951 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007034 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.028426 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015202 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.010754 | | 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | 0.009669 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.007707 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.007162 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.008582 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014347 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010138 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.024902 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015588 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011338 | | 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | 0.007222 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.010952 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023470 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010138 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.010730 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.011330 | | 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | -0.007395 | | 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.007505 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.010952 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.010952 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.006812 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.009556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.006506 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5805283012 15.7969786499 2 0.6051320690 16.4664812274 3 0.6234540901 16.9650487842 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.704400867042978 @@ 4 2 -459.679797099282837 @@ 4 3 -459.661475078140654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2422 % Double Excitation Contribution (+/-): 0.2041 % / 0.5538 % ||T1||/||T2|| : 11.4436 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 | 19 | | 0.684069 | | 3 2 | 1 1 | 9 | | 0.684065 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009642 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.003881 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005446 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.003880 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005446 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009642 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004576 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.005127 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.003596 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006829 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.011041 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.006181 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007849 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.014063 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.004301 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.003501 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007849 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.014063 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.003501 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.004301 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004575 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.003597 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.005126 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006828 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.011041 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.006181 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006529 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.004445 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.003727 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006398 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012836 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.009876 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005461 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003687 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.003728 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.009875 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006529 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003687 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004261 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004261 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016601 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004896 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004888 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.006292 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.008141 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | 0.004863 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | -0.003520 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012062 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.015299 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008026 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008038 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006498 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.008987 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005444 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.003997 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013418 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012064 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.015302 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013418 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005214 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004994 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.007516 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.003976 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006533 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005775 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | -0.004683 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.004204 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.006292 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.008141 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | 0.004863 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | -0.003520 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008622 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005214 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004994 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.006620 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006198 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005276 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005888 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.007979 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005059 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005461 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003835 | | 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003779 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.007516 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.003975 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006533 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005775 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | -0.004683 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.004204 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008026 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008038 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006498 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.008986 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016601 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005445 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.003997 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005888 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.007979 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005059 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005461 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003835 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008623 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004888 | | 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003779 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.006619 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006197 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005276 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.003482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1199 % Double Excitation Contribution (+/-): 0.2120 % / 0.6681 % ||T1||/||T2|| : 10.6124 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 | 19 | | 0.689606 | | 3 2 | 1 1 | 9 | | -0.689605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021349 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2954 % Double Excitation Contribution (+/-): 0.1877 % / 0.5169 % ||T1||/||T2|| : 11.8711 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 | 20 | | 0.678295 | | 3 2 | 2 1 | 10 | | 0.678365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004674 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003796 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004676 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005490 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003795 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005488 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.003965 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003972 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.003414 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.007642 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.004925 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008793 | | 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | 0.003469 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.006055 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014640 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.003723 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006194 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.006054 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014639 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006195 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.003969 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003974 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.007635 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.004924 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.003414 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008792 | | 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | -0.003468 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.003722 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.005223 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.009883 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.010941 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.004111 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004394 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.003359 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004401 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004237 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.010937 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.005219 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004396 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004236 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.003670 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003841 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004400 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004456 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003931 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006686 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008596 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.004465 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003868 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.004971 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005222 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004379 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003724 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004097 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005927 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011678 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003919 | | 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003444 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003977 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003748 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003432 | | 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003560 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004098 | | 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003464 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004079 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003512 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.014940 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.011457 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007626 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007285 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005810 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005327 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003742 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.006822 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004456 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004146 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003495 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005468 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.008412 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.013073 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004747 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006997 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003508 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003650 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003397 | | 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | -0.003637 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003570 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003727 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004457 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004079 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003512 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003932 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006685 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008595 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.004465 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003742 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003868 | | 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003443 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003977 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.008411 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.013071 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004746 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006996 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.004971 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003508 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003650 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003431 | | 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003560 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005927 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.006823 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004457 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.014931 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.011453 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007624 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007285 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005812 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.005327 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003493 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005467 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011678 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003920 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003465 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005224 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004145 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004379 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003748 | | 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | -0.003636 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003397 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003358 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2849291682849184 Iter. 1: Coupled cluster CCSD energy : -460.2998935766338491 Iter. 2: Coupled cluster CCSD energy : -460.3052266490335001 Iter. 3: Coupled cluster CCSD energy : -460.3052087080312731 Iter. 4: Coupled cluster CCSD energy : -460.3052412378241911 Iter. 5: Coupled cluster CCSD energy : -460.3052424536290346 Iter. 6: Coupled cluster CCSD energy : -460.3052430022092949 Iter. 7: Coupled cluster CCSD energy : -460.3052434154254229 Iter. 8: Coupled cluster CCSD energy : -460.3052433737340721 Iter. 9: Coupled cluster CCSD energy : -460.3052433312400353 Iter. 10: Coupled cluster CCSD energy : -460.3052433166593005 Iter. 11: Coupled cluster CCSD energy : -460.3052433158633221 CCSD energy converged to within 0.10D-07 is -460.305243315863 Final 2-norm of the CC vector function: 2.40670306D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0770220102 Total RSTAR energy: -460.2849291683 Total CCSD energy: -460.3052433159 +--------------------------------------------+ ! 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: 4491 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 0.3937649799 10.7148901572 2 0.5956869912 16.2094675870 3 0.6019297897 16.3793427740 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.911478335937147 @@ 1 2 -459.709556324641483 @@ 1 3 -459.703313526197803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2180 % Double Excitation Contribution : 4.7820 % ||T1||/||T2|| : 4.4623 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 | 22 | | 0.945376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.094421 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.049797 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.044210 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.044989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1723 % Double Excitation Contribution : 3.8277 % ||T1||/||T2|| : 5.0125 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 | 43 | | 0.683604 | | 3 3 | 1 1 | 53 | | -0.683604 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.049923 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.049923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6159 % Double Excitation Contribution : 6.3841 % ||T1||/||T2|| : 3.8294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.850181 | | 1 1 | 3 2 | 24 | | 0.237850 | | 2 2 | 2 1 | 44 | | -0.245668 | | 3 3 | 2 1 | 54 | | -0.245668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.053899 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.119048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050533 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.2533464334 6.8939071383 2 0.5483659679 14.9217970391 3 0.5538593935 15.0712807555 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.051896882431265 @@ 1 2 -459.756877348004252 @@ 1 3 -459.751383922337368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2842 % Double Excitation Contribution (+/-): 0.1439 % / 0.5719 % ||T1||/||T2|| : 11.7769 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 | 22 | | 0.939516 | | 1 1 | 2 2 | 23 | | 0.266474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018511 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022019 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018791 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1537 % Double Excitation Contribution (+/-): 0.2368 % / 0.6095 % ||T1||/||T2|| : 10.8243 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 | 43 | | 0.653182 | | 3 3 | 1 1 | 53 | | 0.653178 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.024109 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.024109 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0239 % Double Excitation Contribution (+/-): 0.1992 % / 0.7768 % ||T1||/||T2|| : 10.0722 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 | 22 | | -0.235288 | | 1 1 | 2 2 | 23 | | 0.876132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025316 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.020372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019759 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.2152324747 5.8567735647 2 0.4767999855 12.9743875969 3 0.5470999217 14.8873461707 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.090010841118783 @@ 2 2 -459.828443330358311 @@ 2 3 -459.758143394161038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7567 % Double Excitation Contribution : 7.2433 % ||T1||/||T2|| : 3.5785 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 | 21 | | 0.936956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.161395 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065761 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.059384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192621 Printed all double excitations greater than 0.053827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2664 % Double Excitation Contribution : 5.7336 % ||T1||/||T2|| : 4.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.923617 | | 1 2 | 3 1 | 23 | | 0.205240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.114256 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.051142 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4985 % Double Excitation Contribution : 4.5015 % ||T1||/||T2|| : 4.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.951688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.054282 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079963 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.042999 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051451 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.042999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.1961917493 5.3386490701 2 0.4591734099 12.4947440750 3 0.5312502176 14.4560537831 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.109051566522226 @@ 2 2 -459.846069905992636 @@ 2 3 -459.773993098250571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3624 % Double Excitation Contribution (+/-): 0.1685 % / 1.4691 % ||T1||/||T2|| : 7.7502 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 | 21 | | 0.956659 | | 1 2 | 2 1 | 22 | | 0.206756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.068964 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.031917 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4894 % Double Excitation Contribution (+/-): 0.3013 % / 1.2094 % ||T1||/||T2|| : 8.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.911399 | | 1 2 | 3 1 | 23 | | 0.298791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.033430 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.056407 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.025554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6816 % Double Excitation Contribution (+/-): 0.2383 % / 1.0800 % ||T1||/||T2|| : 8.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.274333 | | 1 2 | 3 1 | 23 | | 0.941840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.038742 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030127 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022964 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.2152324747 5.8567735647 2 0.4767999855 12.9743875969 3 0.5470999217 14.8873461707 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.090010841118783 @@ 3 2 -459.828443330358255 @@ 3 3 -459.758143394161095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7567 % Double Excitation Contribution : 7.2433 % ||T1||/||T2|| : 3.5785 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 | 25 | | 0.936956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.059384 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.161395 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192621 Printed all double excitations greater than 0.053827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2664 % Double Excitation Contribution : 5.7336 % ||T1||/||T2|| : 4.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.923617 | | 1 3 | 3 1 | 27 | | 0.205240 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.114256 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.051142 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4985 % Double Excitation Contribution : 4.5015 % ||T1||/||T2|| : 4.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.951688 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.042999 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.054282 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051451 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079963 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.042999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.1961917493 5.3386490701 2 0.4591734099 12.4947440750 3 0.5312502176 14.4560537831 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.109051566522226 @@ 3 2 -459.846069905992636 @@ 3 3 -459.773993098250571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3624 % Double Excitation Contribution (+/-): 0.1685 % / 1.4691 % ||T1||/||T2|| : 7.7502 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 | 25 | | 0.956659 | | 1 3 | 2 1 | 26 | | 0.206756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027881 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.068964 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.031917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4894 % Double Excitation Contribution (+/-): 0.3013 % / 1.2094 % ||T1||/||T2|| : 8.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.911399 | | 1 3 | 3 1 | 27 | | 0.298791 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.033430 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.056407 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.025554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6816 % Double Excitation Contribution (+/-): 0.2383 % / 1.0800 % ||T1||/||T2|| : 8.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.274333 | | 1 3 | 3 1 | 27 | | 0.941840 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.038742 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026239 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.5956870685 16.2094696890 2 0.5969386651 16.2435273647 3 0.6430653301 17.4986977696 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.709556247393891 @@ 4 2 -459.708304650805417 @@ 4 3 -459.662177985758547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5641 % Double Excitation Contribution : 4.4359 % ||T1||/||T2|| : 4.6415 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 | 19 | | 0.681438 | | 3 2 | 1 1 | 9 | | 0.681438 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055596 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.043934 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043934 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7677 % Double Excitation Contribution : 4.2323 % ||T1||/||T2|| : 4.7569 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 | 19 | | -0.675448 | | 3 2 | 1 1 | 9 | | 0.675447 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.041278 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.041278 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.041278 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.041278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5381 % Double Excitation Contribution : 4.4619 % ||T1||/||T2|| : 4.6273 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 | 20 | | 0.671486 | | 3 2 | 2 1 | 10 | | -0.671502 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010627 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.008602 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010627 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011047 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.008602 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011046 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009181 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009181 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012385 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.014295 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.016189 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039762 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018757 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009592 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039762 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009592 | | 1 2 3 1 | 1 3 1 1 | 25 3 | 115 | -0.008578 | | 1 2 3 1 | 18 3 1 1 | 42 3 | 132 | 0.008578 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.016645 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.016645 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039761 | | 3 1 1 2 | 3 1 1 1 | 3 21 | 903 | -0.008578 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009592 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.016645 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012384 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.016189 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.014294 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039761 | | 3 1 1 2 | 3 9 1 1 | 3 29 | 1263 | -0.008578 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018756 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009592 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.016645 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.040841 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012226 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015070 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.040841 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012226 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015070 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008778 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.040841 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.040840 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012226 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012226 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015070 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015070 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008778 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008778 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008778 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.010692 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012318 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010809 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026992 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.014186 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.010692 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.011961 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009076 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.010761 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026991 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009723 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012318 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.031274 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.009656 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009775 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.015726 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009680 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.015726 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012318 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026992 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.010692 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.013510 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.011137 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.022135 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015481 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011354 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009526 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010348 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014134 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.009656 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.015726 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.031644 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015961 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.015726 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010779 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009723 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012318 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010809 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.013509 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.011137 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026991 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.014185 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009525 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.010692 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009774 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.015725 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010347 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.031643 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015960 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.011961 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009679 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014134 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.009655 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.022134 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015480 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011354 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.015725 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.031273 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.009655 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009076 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.010760 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.015726 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.015726 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.008449 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5765683696 15.6892234284 2 0.5983028861 16.2806497065 3 0.6184257611 16.8282209916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.728674946267063 @@ 4 2 -459.706940429804661 @@ 4 3 -459.686817554726986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9475 % Double Excitation Contribution (+/-): 0.1905 % / 0.8620 % ||T1||/||T2|| : 9.6961 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 | 19 | | 0.682931 | | 3 2 | 1 1 | 9 | | 0.682931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.011368 | | 3 2 1 1 | 3 1 2 1 | 13 1 | (-) 13 | -0.004427 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.005918 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005411 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.005918 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004419 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005411 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.011368 | | 3 2 1 1 | 1 3 1 2 | 1 13 | (-) 541 | 0.004427 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004419 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006057 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.006874 | | 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005143 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.005210 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.008422 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012277 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007621 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007492 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.017292 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005851 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004643 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.004589 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007492 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.017292 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004643 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.004589 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005851 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006057 | | 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005143 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.005210 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.006874 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.008422 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012277 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007621 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006993 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.004718 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.006466 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006923 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012934 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.013684 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005948 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.005091 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.006466 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.013684 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006993 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.005091 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006098 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006098 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019415 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005347 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004434 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005521 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012244 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | 0.004519 | | 4 1 1 1 | 2 21 1 2 | 2 42 | (-) 3175 | 0.004183 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.011792 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.020090 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008196 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008979 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006340 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011278 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006227 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005541 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.014899 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.011792 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.020090 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.014899 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005258 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006862 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010043 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.005997 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006389 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005142 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005521 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012244 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | 0.004519 | | 2 1 3 1 | 8 19 1 1 | 26 19 | (-) 2555 | -0.004183 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007507 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005258 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006862 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004538 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010024 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006480 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004965 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005146 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008598 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004493 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005723 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010043 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.005997 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006389 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005142 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008196 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008979 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006340 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011278 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019415 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006227 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005541 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004538 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005146 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008598 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004493 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005723 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007507 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004434 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010024 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006480 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004965 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.004104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6490 % Double Excitation Contribution (+/-): 0.1991 % / 1.1519 % ||T1||/||T2|| : 8.5450 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 | 19 | | 0.689209 | | 3 2 | 1 1 | 9 | | -0.689209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026600 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9098 % Double Excitation Contribution (+/-): 0.1563 % / 0.9339 % ||T1||/||T2|| : 9.5250 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 | 20 | | 0.677079 | | 3 2 | 2 1 | 10 | | 0.677078 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.022756 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.022756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020883 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3052433158633221 Iter. 1: Coupled cluster CC3 energy : -460.3132550502775757 Iter. 2: Coupled cluster CC3 energy : -460.3136600804355112 Iter. 3: Coupled cluster CC3 energy : -460.3138374802175008 Iter. 4: Coupled cluster CC3 energy : -460.3138492075307795 Iter. 5: Coupled cluster CC3 energy : -460.3138462135812006 Iter. 6: Coupled cluster CC3 energy : -460.3138460281753055 Iter. 7: Coupled cluster CC3 energy : -460.3138459351687857 Iter. 8: Coupled cluster CC3 energy : -460.3138458352056546 Iter. 9: Coupled cluster CC3 energy : -460.3138458287087929 CC3 energy converged to within 0.10D-07 is -460.313845828709 Final 2-norm of the CC vector function: 5.12253507D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0770220102 Total RSTAR energy: -460.3052433159 Total CC3 energy: -460.3138458287 +--------------------------------------------+ ! 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: 4491 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= 0.601930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898911959 10.6094791323 2 0.5926037509 16.1255683508 3 0.5928109442 16.1312063666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.923954632788877 @@ 1 2 -459.721242077778129 @@ 1 3 -459.721034884505514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3282 % Double Excitation Contribution : 5.6718 % ||T1||/||T2|| : 4.0781 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 | 22 | | 0.942025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.109933 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053535 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194245 Printed all double excitations greater than 0.047631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4737 % Double Excitation Contribution : 34.5263 % ||T1||/||T2|| : 1.3771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.418508 | | 1 1 | 2 2 | 23 | | 0.571799 | | 2 2 | 2 1 | 44 | | -0.218189 | | 3 3 | 2 1 | 54 | | -0.218189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.200687 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.214351 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.241718 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.241718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8946 Printed all single excitations greater than 0.161832 Printed all double excitations greater than 0.117518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4850 % Double Excitation Contribution : 8.5150 % ||T1||/||T2|| : 3.2778 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 | 43 | | 0.670269 | | 3 3 | 1 1 | 53 | | -0.670269 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.119711 | | 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.060555 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.119711 | | 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.060555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191296 Printed all double excitations greater than 0.058361 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 CC3 excitation energies with Omega= 0.592811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389909 10.609975 2 0.592741 16.129298 3 0.592851 16.132308 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.720994405653983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3296 % Double Excitation Contribution : 5.6704 % ||T1||/||T2|| : 4.0786 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 | 22 | | 0.942032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.109910 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053536 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8598 % Double Excitation Contribution : 34.1402 % ||T1||/||T2|| : 1.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.416226 | | 1 1 | 2 2 | 23 | | 0.576307 | | 2 2 | 2 1 | 44 | | -0.219143 | | 3 3 | 2 1 | 54 | | -0.219143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.199524 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.214040 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.239688 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.239688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8955 Printed all single excitations greater than 0.162308 Printed all double excitations greater than 0.116859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7014 % Double Excitation Contribution : 8.2986 % ||T1||/||T2|| : 3.3242 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 | 43 | | 0.671009 | | 3 3 | 1 1 | 53 | | -0.671009 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.116388 | | 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.059286 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.116388 | | 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.059286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057615 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 CC3 excitation energies with Omega= 0.592741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389910 10.609978 2 0.592742 16.129318 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.721104295253610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3296 % Double Excitation Contribution : 5.6704 % ||T1||/||T2|| : 4.0786 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 | 22 | | 0.942033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.109910 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053536 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8598 % Double Excitation Contribution : 34.1402 % ||T1||/||T2|| : 1.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.416226 | | 1 1 | 2 2 | 23 | | 0.576307 | | 2 2 | 2 1 | 44 | | -0.219143 | | 3 3 | 2 1 | 54 | | -0.219143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.199524 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.214040 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.239688 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.239688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8955 Printed all single excitations greater than 0.162308 Printed all double excitations greater than 0.116859 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390397 10.623255 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390397 10.623232 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.923449212699268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4068 % Double Excitation Contribution : 5.5932 % ||T1||/||T2|| : 4.1084 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 | 22 | | 0.942371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.108574 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053248 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.553859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2537541743 6.9050023304 2 0.5473953788 14.8953859663 3 0.5525673964 15.0361237247 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.060091654457608 @@ 1 2 -459.766450449944159 @@ 1 3 -459.761278432330641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.1644 % / 0.6518 % ||T1||/||T2|| : 11.0234 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 | 22 | | 0.939594 | | 1 1 | 2 2 | 23 | | 0.265396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020817 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024035 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020384 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9824 % Double Excitation Contribution (+/-): 0.2783 % / 0.7393 % ||T1||/||T2|| : 9.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.223404 | | 2 2 | 1 1 | 43 | | 0.646712 | | 3 3 | 1 1 | 53 | | 0.646709 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.028981 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.028980 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8425 % Double Excitation Contribution (+/-): 0.2432 % / 0.9143 % ||T1||/||T2|| : 9.2408 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 | 22 | | -0.230025 | | 1 1 | 2 2 | 23 | | 0.865169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028466 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8959 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021518 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253754 6.905004 2 0.547395 14.895376 3 0.552568 15.036131 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.761278149553618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.1644 % / 0.6518 % ||T1||/||T2|| : 11.0234 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 | 22 | | 0.939594 | | 1 1 | 2 2 | 23 | | 0.265396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020817 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024035 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020384 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9824 % Double Excitation Contribution (+/-): 0.2783 % / 0.7393 % ||T1||/||T2|| : 9.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.223394 | | 2 2 | 1 1 | 43 | | 0.646715 | | 3 3 | 1 1 | 53 | | 0.646711 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.028980 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.028980 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8425 % Double Excitation Contribution (+/-): 0.2432 % / 0.9144 % ||T1||/||T2|| : 9.2407 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 | 22 | | -0.230029 | | 1 1 | 2 2 | 23 | | 0.865176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028466 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8959 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021518 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253754 6.905010 2 0.547394 14.895337 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.766452244419440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.1644 % / 0.6518 % ||T1||/||T2|| : 11.0234 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 | 22 | | 0.939594 | | 1 1 | 2 2 | 23 | | 0.265396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020817 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024035 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020384 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9824 % Double Excitation Contribution (+/-): 0.2783 % / 0.7393 % ||T1||/||T2|| : 9.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.223395 | | 2 2 | 1 1 | 43 | | 0.646715 | | 3 3 | 1 1 | 53 | | 0.646711 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.028980 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.028980 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020175 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253975 6.911001 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253975 6.911000 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.059871233964941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1943 % Double Excitation Contribution (+/-): 0.1622 % / 0.6435 % ||T1||/||T2|| : 11.0957 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 | 22 | | 0.939607 | | 1 1 | 2 2 | 23 | | 0.265470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020536 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023825 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020238 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017952 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097040202 5.7063366646 2 0.4736464550 12.8885756667 3 0.5444680695 14.8157298302 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.104141808487839 @@ 2 2 -459.840199373707605 @@ 2 3 -459.769377759173835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8977 % Double Excitation Contribution : 9.1023 % ||T1||/||T2|| : 3.1601 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 | 21 | | 0.926429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.192561 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.075026 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.064181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7161 % Double Excitation Contribution : 7.2839 % ||T1||/||T2|| : 3.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.915896 | | 1 2 | 3 1 | 23 | | 0.199955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.142168 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.059486 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054609 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3146 % Double Excitation Contribution : 5.6854 % ||T1||/||T2|| : 4.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.945980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.088869 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087117 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047688 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209710 5.706511 2 0.473648 12.888625 3 0.544470 14.815777 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.769376023160930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8978 % Double Excitation Contribution : 9.1022 % ||T1||/||T2|| : 3.1601 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 | 21 | | 0.926432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.192560 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.075026 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.064180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7178 % Double Excitation Contribution : 7.2822 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.915906 | | 1 2 | 3 1 | 23 | | 0.199957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.142144 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.059476 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054592 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3146 % Double Excitation Contribution : 5.6854 % ||T1||/||T2|| : 4.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.945984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.088867 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087117 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047688 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209909 5.711907 2 0.473727 12.890767 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.840118849832663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9625 % Double Excitation Contribution : 9.0375 % ||T1||/||T2|| : 3.1725 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 | 21 | | 0.926815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.191470 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074752 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.064060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190749 Printed all double excitations greater than 0.060125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7737 % Double Excitation Contribution : 7.2263 % ||T1||/||T2|| : 3.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.916236 | | 1 2 | 3 1 | 23 | | 0.199990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.141089 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.059234 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054289 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053763 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210588 5.730379 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210586 5.730341 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.103259654908356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1614 % Double Excitation Contribution : 8.8386 % ||T1||/||T2|| : 3.2115 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 | 21 | | 0.927986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.188112 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.073904 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059459 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.531250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924155304 5.2358929262 2 0.4568958864 12.4327695094 3 0.5284362102 14.3794807470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.121430298291159 @@ 2 2 -459.856949942286064 @@ 2 3 -459.785409618478695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9523 % Double Excitation Contribution (+/-): 0.2016 % / 1.8461 % ||T1||/||T2|| : 6.9163 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 | 21 | | 0.953908 | | 1 2 | 2 1 | 22 | | 0.209444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.082883 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.036353 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.4346 % / 1.5635 % ||T1||/||T2|| : 7.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.909904 | | 1 2 | 3 1 | 23 | | 0.295028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.044316 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.070495 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.029049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9745 % Double Excitation Contribution (+/-): 0.2933 % / 1.7322 % ||T1||/||T2|| : 6.9549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.277356 | | 1 2 | 3 1 | 23 | | 0.936632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.078528 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033165 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028464 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192415 5.235886 2 0.456890 12.432604 3 0.528434 14.379428 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.785411546700971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9523 % Double Excitation Contribution (+/-): 0.2016 % / 1.8461 % ||T1||/||T2|| : 6.9163 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 | 21 | | 0.953910 | | 1 2 | 2 1 | 22 | | 0.209433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.082883 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.036353 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.4346 % / 1.5635 % ||T1||/||T2|| : 7.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.909918 | | 1 2 | 3 1 | 23 | | 0.294995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.044316 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.070496 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.029050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9745 % Double Excitation Contribution (+/-): 0.2933 % / 1.7322 % ||T1||/||T2|| : 6.9549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.277309 | | 1 2 | 3 1 | 23 | | 0.936647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.078527 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033166 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028464 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192570 5.240091 2 0.456953 12.434330 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.856892590312214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9668 % Double Excitation Contribution (+/-): 0.2004 % / 1.8328 % ||T1||/||T2|| : 6.9414 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 | 21 | | 0.954032 | | 1 2 | 2 1 | 22 | | 0.209264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.082403 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.036235 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.028518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0210 % Double Excitation Contribution (+/-): 0.4287 % / 1.5503 % ||T1||/||T2|| : 7.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.910077 | | 1 2 | 3 1 | 23 | | 0.294928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.043846 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.069967 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028136 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193087 5.254162 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193087 5.254160 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.120758990955892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0128 % Double Excitation Contribution (+/-): 0.1969 % / 1.7902 % ||T1||/||T2|| : 7.0230 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 | 21 | | 0.954386 | | 1 2 | 2 1 | 22 | | 0.208802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.080791 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.035809 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028193 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097040202 5.7063366646 2 0.4736464550 12.8885756667 3 0.5444680695 14.8157298302 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.104141808487839 @@ 3 2 -459.840199373707605 @@ 3 3 -459.769377759173835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8977 % Double Excitation Contribution : 9.1023 % ||T1||/||T2|| : 3.1601 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 | 25 | | 0.926429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.064181 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.192561 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.075026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7161 % Double Excitation Contribution : 7.2839 % ||T1||/||T2|| : 3.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.915896 | | 1 3 | 3 1 | 27 | | 0.199955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054609 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.142168 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.059486 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3146 % Double Excitation Contribution : 5.6854 % ||T1||/||T2|| : 4.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.945980 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.088869 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058101 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047688 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209710 5.706511 2 0.473648 12.888625 3 0.544470 14.815777 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.769376023160930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8978 % Double Excitation Contribution : 9.1022 % ||T1||/||T2|| : 3.1601 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 | 25 | | 0.926432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.064180 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.192560 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.075026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7178 % Double Excitation Contribution : 7.2822 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.915906 | | 1 3 | 3 1 | 27 | | 0.199957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054592 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.142144 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.059476 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3146 % Double Excitation Contribution : 5.6854 % ||T1||/||T2|| : 4.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.945984 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.088867 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058102 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047688 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209909 5.711907 2 0.473727 12.890767 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.840118849832663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9625 % Double Excitation Contribution : 9.0375 % ||T1||/||T2|| : 3.1725 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 | 25 | | 0.926815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.064060 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.191470 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190749 Printed all double excitations greater than 0.060125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7737 % Double Excitation Contribution : 7.2263 % ||T1||/||T2|| : 3.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.916236 | | 1 3 | 3 1 | 27 | | 0.199990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054289 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.141089 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.059234 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053763 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210588 5.730379 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210586 5.730341 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.103259654908356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1614 % Double Excitation Contribution : 8.8386 % ||T1||/||T2|| : 3.2115 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 | 25 | | 0.927986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063660 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.188112 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.073904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059459 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.531250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924155304 5.2358929262 2 0.4568958864 12.4327695094 3 0.5284362102 14.3794807470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.121430298291159 @@ 3 2 -459.856949942286008 @@ 3 3 -459.785409618478695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9523 % Double Excitation Contribution (+/-): 0.2016 % / 1.8461 % ||T1||/||T2|| : 6.9163 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 | 25 | | 0.953908 | | 1 3 | 2 1 | 26 | | 0.209444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031397 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.082883 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.036353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.4346 % / 1.5635 % ||T1||/||T2|| : 7.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.909904 | | 1 3 | 3 1 | 27 | | 0.295028 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.044316 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.070495 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.029049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9745 % Double Excitation Contribution (+/-): 0.2933 % / 1.7322 % ||T1||/||T2|| : 6.9549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.277356 | | 1 3 | 3 1 | 27 | | 0.936632 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.078528 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029509 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028464 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192415 5.235886 2 0.456890 12.432604 3 0.528434 14.379428 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.785411546700971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9523 % Double Excitation Contribution (+/-): 0.2016 % / 1.8461 % ||T1||/||T2|| : 6.9163 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 | 25 | | 0.953910 | | 1 3 | 2 1 | 26 | | 0.209433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031397 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.082883 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.036353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.4346 % / 1.5635 % ||T1||/||T2|| : 7.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.909918 | | 1 3 | 3 1 | 27 | | 0.294995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.044316 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.070496 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.029050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9745 % Double Excitation Contribution (+/-): 0.2933 % / 1.7322 % ||T1||/||T2|| : 6.9549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.277309 | | 1 3 | 3 1 | 27 | | 0.936647 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.078527 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029510 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028464 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192570 5.240091 2 0.456953 12.434330 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.856892590312214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9668 % Double Excitation Contribution (+/-): 0.2004 % / 1.8328 % ||T1||/||T2|| : 6.9414 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 | 25 | | 0.954032 | | 1 3 | 2 1 | 26 | | 0.209264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031236 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.082403 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.036235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.028518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0210 % Double Excitation Contribution (+/-): 0.4287 % / 1.5503 % ||T1||/||T2|| : 7.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.910077 | | 1 3 | 3 1 | 27 | | 0.294928 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.043846 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.069967 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028136 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193087 5.254162 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193087 5.254160 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.120758990955892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0128 % Double Excitation Contribution (+/-): 0.1969 % / 1.7902 % ||T1||/||T2|| : 7.0230 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 | 25 | | 0.954386 | | 1 3 | 2 1 | 26 | | 0.208802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030793 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.080791 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.035809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028193 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.643065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5925987305 16.1254317372 2 0.5950527076 16.1922078525 3 0.6057950031 16.4845205813 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.721247098238564 @@ 4 2 -459.718793121078363 @@ 4 3 -459.708050825628106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2928 % Double Excitation Contribution : 13.7072 % ||T1||/||T2|| : 2.5091 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 | 19 | | 0.651434 | | 3 2 | 1 1 | 9 | | 0.651434 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.269812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.185788 Printed all double excitations greater than 0.074046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9743 % Double Excitation Contribution : 5.0257 % ||T1||/||T2|| : 4.3471 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 | 19 | | -0.673183 | | 3 2 | 1 1 | 9 | | 0.673183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046010 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.047432 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046010 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.047432 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046010 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.194909 Printed all double excitations greater than 0.044836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7055 % Double Excitation Contribution : 86.2945 % ||T1||/||T2|| : 0.3985 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 | 19 | | 0.206416 | | 2 3 | 2 1 | 20 | | 0.159844 | | 3 2 | 1 1 | 9 | | 0.206416 | | 3 2 | 2 1 | 10 | | 0.159844 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.845818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.074042 Printed all double excitations greater than 0.185790 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592792 16.130704 2 0.595086 16.193109 3 0.607495 16.530775 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592785 16.130511 2 0.595085 16.193088 3 0.607418 16.528680 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.706427992290742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0888 % Double Excitation Contribution : 11.9112 % ||T1||/||T2|| : 2.7195 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 | 19 | | 0.657772 | | 3 2 | 1 1 | 9 | | 0.657772 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.239377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.187711 Printed all double excitations greater than 0.069025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9869 % Double Excitation Contribution : 5.0131 % ||T1||/||T2|| : 4.3529 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 | 19 | | -0.673229 | | 3 2 | 1 1 | 9 | | 0.673229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.045925 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.047308 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.045925 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.047308 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045925 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.045925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.194922 Printed all double excitations greater than 0.044780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0539 % Double Excitation Contribution : 87.9461 % ||T1||/||T2|| : 0.3702 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 | 19 | | 0.183066 | | 2 3 | 2 1 | 20 | | 0.162443 | | 3 2 | 1 1 | 9 | | 0.183066 | | 3 2 | 2 1 | 10 | | 0.162443 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.853532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.069437 Printed all double excitations greater than 0.187559 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592842 16.132056 2 0.595096 16.193378 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.718750120291361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5798 % Double Excitation Contribution : 11.4202 % ||T1||/||T2|| : 2.7850 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 | 19 | | 0.659498 | | 3 2 | 1 1 | 9 | | 0.659498 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.230391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.188234 Printed all double excitations greater than 0.067588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9897 % Double Excitation Contribution : 5.0103 % ||T1||/||T2|| : 4.3542 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 | 19 | | -0.673239 | | 3 2 | 1 1 | 9 | | 0.673239 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.045911 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.047275 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.045911 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.047275 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045911 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.045911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194925 Printed all double excitations greater than 0.044767 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592850 16.132277 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.720995554992953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5908 % Double Excitation Contribution : 11.4092 % ||T1||/||T2|| : 2.7866 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 | 19 | | 0.659530 | | 3 2 | 1 1 | 9 | | 0.659530 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.230190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.188245 Printed all double excitations greater than 0.067555 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.618426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5543401441 15.0843626429 2 0.5750736376 15.6485497030 3 0.5973986974 16.2560454826 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.759505684654414 @@ 4 2 -459.738772191062651 @@ 4 3 -459.716447131268751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6523 % Double Excitation Contribution (+/-): 0.3425 % / 94.0052 % ||T1||/||T2|| : 0.2448 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 | 19 | | -0.143544 | | 2 3 | 2 1 | 20 | | 0.083562 | | 3 2 | 1 1 | 9 | | 0.143544 | | 3 2 | 2 1 | 10 | | -0.083562 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.885740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.047549 Printed all double excitations greater than 0.194265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7366 % Double Excitation Contribution (+/-): 0.2311 % / 1.0323 % ||T1||/||T2|| : 8.8405 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 | 19 | | 0.683622 | | 3 2 | 1 1 | 9 | | 0.683622 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024228 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2994 % Double Excitation Contribution (+/-): 0.2677 % / 1.4329 % ||T1||/||T2|| : 7.6028 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 | 19 | | 0.685390 | | 3 2 | 1 1 | 9 | | -0.685390 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.038865 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028236 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026081 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555420 15.113738 2 0.575090 15.648988 3 0.597431 16.256912 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.716415291693238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9153 % Double Excitation Contribution (+/-): 0.3429 % / 93.7418 % ||T1||/||T2|| : 0.2507 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 | 19 | | -0.147838 | | 2 3 | 2 1 | 20 | | 0.083878 | | 3 2 | 1 1 | 9 | | 0.147838 | | 3 2 | 2 1 | 10 | | -0.083878 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.884057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.048643 Printed all double excitations greater than 0.193995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7382 % Double Excitation Contribution (+/-): 0.2307 % / 1.0311 % ||T1||/||T2|| : 8.8460 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 | 19 | | 0.683626 | | 3 2 | 1 1 | 9 | | 0.683626 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024204 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2935 % Double Excitation Contribution (+/-): 0.2673 % / 1.4391 % ||T1||/||T2|| : 7.5895 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 | 19 | | 0.685329 | | 3 2 | 1 1 | 9 | | -0.685329 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.039779 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028211 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556541 15.144257 2 0.575111 15.649561 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.738735044623240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2195 % Double Excitation Contribution (+/-): 0.3431 % / 93.4375 % ||T1||/||T2|| : 0.2575 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 | 19 | | -0.152490 | | 2 3 | 2 1 | 20 | | 0.084529 | | 3 2 | 1 1 | 9 | | 0.152490 | | 3 2 | 2 1 | 10 | | -0.084529 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.882185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.049878 Printed all double excitations greater than 0.193681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7403 % Double Excitation Contribution (+/-): 0.2302 % / 1.0295 % ||T1||/||T2|| : 8.8536 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 | 19 | | 0.683633 | | 3 2 | 1 1 | 9 | | 0.683633 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024163 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022447 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557451 15.169004 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557409 15.167879 Converged root to diff. 0.000041 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.756436529000439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4773 % Double Excitation Contribution (+/-): 0.3432 % / 93.1795 % ||T1||/||T2|| : 0.2632 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 | 19 | | -0.156432 | | 2 3 | 2 1 | 20 | | 0.084887 | | 3 2 | 1 1 | 9 | | 0.156432 | | 3 2 | 2 1 | 10 | | -0.084887 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.880605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.050901 Printed all double excitations greater than 0.193414 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0770220102 Total MP2 energy: -460.2840588466 Total CC2 energy: -460.2849291683 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3962600 | 10.78278 | 86969.027 | 97.10 | | ^1A1 | 2 | 0.6013899 | 16.36465 | 131989.829 | 97.58 | | ^1A1 | 3 | 0.6077855 | 16.53869 | 133393.506 | 96.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2545384 | 6.92634 | 55864.724 | 99.49 | | ^3A1 | 2 | 0.5509591 | 14.99236 | 120921.536 | 99.40 | | ^3A1 | 3 | 0.5558222 | 15.12469 | 121988.863 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2217164 | 6.03321 | 48661.126 | 96.00 | | ^1B1 | 2 | 0.4795770 | 13.04995 | 105254.991 | 95.89 | | ^1B1 | 3 | 0.5514220 | 15.00496 | 121023.139 | 96.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1999028 | 5.43963 | 43873.592 | 98.99 | | ^3B1 | 2 | 0.4612377 | 12.55092 | 101229.982 | 98.78 | | ^3B1 | 3 | 0.5344578 | 14.54334 | 117299.938 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2217164 | 6.03321 | 48661.126 | 96.00 | | ^1B2 | 2 | 0.4795770 | 13.04995 | 105254.991 | 95.89 | | ^1B2 | 3 | 0.5514220 | 15.00496 | 121023.139 | 96.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1999028 | 5.43963 | 43873.592 | 98.99 | | ^3B2 | 2 | 0.4612377 | 12.55092 | 101229.982 | 98.78 | | ^3B2 | 3 | 0.5344578 | 14.54334 | 117299.938 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6013896 | 16.36464 | 131989.762 | 97.18 | | ^1A2 | 2 | 0.6031327 | 16.41208 | 132372.332 | 97.30 | | ^1A2 | 3 | 0.6507352 | 17.70740 | 142819.856 | 97.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5805283 | 15.79698 | 127411.234 | 99.24 | | ^3A2 | 2 | 0.6051321 | 16.46648 | 132811.137 | 99.12 | | ^3A2 | 3 | 0.6234541 | 16.96505 | 136832.355 | 99.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8886691223 2 ^1A1 -459.6835392533 3 ^1A1 -459.6771436296 1 ^3A1 -460.0303907543 2 ^3A1 -459.7339701040 3 ^3A1 -459.7291070071 1 ^1B1 -460.0632127645 2 ^1B1 -459.8053521391 3 ^1B1 -459.7335071677 1 ^3B1 -460.0850263727 2 ^3B1 -459.8236914277 3 ^3B1 -459.7504713205 1 ^1B2 -460.0632127645 2 ^1B2 -459.8053521391 3 ^1B2 -459.7335071677 1 ^3B2 -460.0850263727 2 ^3B2 -459.8236914277 3 ^3B2 -459.7504713205 1 ^1A2 -459.6835395562 2 ^1A2 -459.6817964420 3 ^1A2 -459.6341940180 1 ^3A2 -459.7044008670 2 ^3A2 -459.6797970993 3 ^3A2 -459.6614750781 Total SCF energy: -460.0770220102 Total RSTAR energy: -460.2849291683 Total CCSD energy: -460.3052433159 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3937650 | 10.71489 | 86421.423 | 95.22 | | ^1A1 | 2 | 0.5956870 | 16.20947 | 130738.182 | 96.17 | | ^1A1 | 3 | 0.6019298 | 16.37934 | 132108.317 | 93.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2533464 | 6.89391 | 55603.115 | 99.28 | | ^3A1 | 2 | 0.5483660 | 14.92180 | 120352.418 | 99.15 | | ^3A1 | 3 | 0.5538594 | 15.07128 | 121558.085 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2152325 | 5.85677 | 47238.068 | 92.76 | | ^1B1 | 2 | 0.4768000 | 12.97439 | 104645.500 | 94.27 | | ^1B1 | 3 | 0.5470999 | 14.88735 | 120074.553 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1961917 | 5.33865 | 43059.111 | 98.36 | | ^3B1 | 2 | 0.4591734 | 12.49474 | 100776.914 | 98.49 | | ^3B1 | 3 | 0.5312502 | 14.45605 | 116595.945 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2152325 | 5.85677 | 47238.068 | 92.76 | | ^1B2 | 2 | 0.4768000 | 12.97439 | 104645.500 | 94.27 | | ^1B2 | 3 | 0.5470999 | 14.88735 | 120074.553 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1961917 | 5.33865 | 43059.111 | 98.36 | | ^3B2 | 2 | 0.4591734 | 12.49474 | 100776.914 | 98.49 | | ^3B2 | 3 | 0.5312502 | 14.45605 | 116595.945 | 98.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5956871 | 16.20947 | 130738.199 | 95.56 | | ^1A2 | 2 | 0.5969387 | 16.24353 | 131012.892 | 95.77 | | ^1A2 | 3 | 0.6430653 | 17.49870 | 141136.525 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5765684 | 15.68922 | 126542.129 | 98.95 | | ^3A2 | 2 | 0.5983029 | 16.28065 | 131312.304 | 98.65 | | ^3A2 | 3 | 0.6184258 | 16.82822 | 135728.765 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9114783359 2 ^1A1 -459.7095563246 3 ^1A1 -459.7033135262 1 ^3A1 -460.0518968824 2 ^3A1 -459.7568773480 3 ^3A1 -459.7513839223 1 ^1B1 -460.0900108411 2 ^1B1 -459.8284433304 3 ^1B1 -459.7581433942 1 ^3B1 -460.1090515665 2 ^3B1 -459.8460699060 3 ^3B1 -459.7739930983 1 ^1B2 -460.0900108411 2 ^1B2 -459.8284433304 3 ^1B2 -459.7581433942 1 ^3B2 -460.1090515665 2 ^3B2 -459.8460699060 3 ^3B2 -459.7739930983 1 ^1A2 -459.7095562474 2 ^1A2 -459.7083046508 3 ^1A2 -459.6621779858 1 ^3A2 -459.7286749463 2 ^3A2 -459.7069404298 3 ^3A2 -459.6868175547 Total SCF energy: -460.0770220102 Total RSTAR energy: -460.3052433159 Total CC3 energy: -460.3138458287 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3903966 | 10.62323 | 85682.153 | 94.41 | | ^1A1 | 2 | 0.5927415 | 16.12932 | 130091.728 | 65.86 | | ^1A1 | 3 | 0.5928514 | 16.13231 | 130115.846 | 91.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2539746 | 6.91100 | 55740.980 | 99.19 | | ^3A1 | 2 | 0.5473936 | 14.89534 | 120139.004 | 98.98 | | ^3A1 | 3 | 0.5525677 | 15.03613 | 121274.587 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2105862 | 5.73034 | 46218.322 | 91.16 | | ^1B1 | 2 | 0.4737270 | 12.89077 | 103971.053 | 92.77 | | ^1B1 | 3 | 0.5444698 | 14.81578 | 119497.309 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1930868 | 5.25416 | 42377.662 | 98.01 | | ^3B1 | 2 | 0.4569532 | 12.43433 | 100289.643 | 98.02 | | ^3B1 | 3 | 0.5284343 | 14.37943 | 115977.918 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2105862 | 5.73034 | 46218.322 | 91.16 | | ^1B2 | 2 | 0.4737270 | 12.89077 | 103971.053 | 92.77 | | ^1B2 | 3 | 0.5444698 | 14.81578 | 119497.309 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1930868 | 5.25416 | 42377.662 | 98.01 | | ^3B2 | 2 | 0.4569532 | 12.43433 | 100289.643 | 98.02 | | ^3B2 | 3 | 0.5284343 | 14.37943 | 115977.918 | 97.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5928503 | 16.13228 | 130115.594 | 88.59 | | ^1A2 | 2 | 0.5950957 | 16.19338 | 130608.410 | 94.99 | | ^1A2 | 3 | 0.6074178 | 16.52868 | 133312.805 | 12.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5574093 | 15.16788 | 122337.199 | 6.48 | | ^3A2 | 2 | 0.5751108 | 15.64956 | 126222.226 | 98.74 | | ^3A2 | 3 | 0.5974305 | 16.25691 | 131120.846 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9234492127 2 ^1A1 -459.7211042953 3 ^1A1 -459.7209944057 1 ^3A1 -460.0598712340 2 ^3A1 -459.7664522444 3 ^3A1 -459.7612781496 1 ^1B1 -460.1032596549 2 ^1B1 -459.8401188498 3 ^1B1 -459.7693760232 1 ^3B1 -460.1207589910 2 ^3B1 -459.8568925903 3 ^3B1 -459.7854115467 1 ^1B2 -460.1032596549 2 ^1B2 -459.8401188498 3 ^1B2 -459.7693760232 1 ^3B2 -460.1207589910 2 ^3B2 -459.8568925903 3 ^3B2 -459.7854115467 1 ^1A2 -459.7209955550 2 ^1A2 -459.7187501203 3 ^1A2 -459.7064279923 1 ^3A2 -459.7564365290 2 ^3A2 -459.7387350446 3 ^3A2 -459.7164152917 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1231.251 339.544 Date and time (Linux) : Thu Jan 16 08:45:12 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 minutes 32 seconds Total wall time used in DALTON: 5 minutes 40 seconds Date and time (Linux) : Thu Jan 16 08:45:12 2020 Host name : nazare094.cluster