************************************************************************ *************** 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 08:35:01 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 2.400 ******************************************************************* *********** 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 0.06723189 Isotope 1 1 : 0.00000000 0.00000000 -2.33276811 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 -2.3327681116 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.580048 0.000000 1.000000 0.000000 IC 1.580048 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 319850.47 MHz ( 10.669063 cm-1) @ Nuclear repulsion energy : 7.083333333333 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 -1.18982601 -3.02423587 -10.08776500 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 -104.884348 -10.688110 -8.072904 -2.491484 -0.694605 -0.282172 -0.222224 -0.121294 -0.019006 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 08:35:01 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 -460.013813068 1.36D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003486 @ MULPOP H 0.15; Cl -0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.100406680 2.76D-01 -8.66D-02 5 2 2 0 Virial theorem: -V/T = 1.999329 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.106366535 7.60D-02 -5.96D-03 5 2 2 0 Virial theorem: -V/T = 2.000310 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.107004545 2.03D-02 -6.38D-04 5 2 2 0 Virial theorem: -V/T = 2.000043 @ MULPOP H 0.14; Cl -0.14; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.107082119 3.98D-03 -7.76D-05 5 2 2 0 Virial theorem: -V/T = 2.000069 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.107084945 9.88D-04 -2.83D-06 5 2 2 0 Virial theorem: -V/T = 2.000070 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.107085071 2.26D-04 -1.26D-07 5 2 2 0 Virial theorem: -V/T = 2.000073 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.107085080 4.44D-05 -8.82D-09 5 2 2 0 Virial theorem: -V/T = 2.000072 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.107085080 3.41D-06 -2.68D-10 5 2 2 0 Virial theorem: -V/T = 2.000072 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.107085080 5.24D-07 -7.96D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.107085080485 5.24D-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 -104.84963807 -10.57367529 -8.04085211 -1.11692183 -0.62503380 0.12187829 0.31089472 0.37989552 0.55251015 0.65787051 0.91247405 1.43930393 1.49867053 1.72972575 2.05412229 2.23615896 2.30583111 2.33781055 3.16765783 3.58337196 4.16080129 4.56508392 4.93988830 5.02947373 6.38579950 2 B1 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274 1.73168588 2.19368885 2.40748087 2.59504929 3.94697528 4.30342065 4.47244078 3 B2 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274 1.73168588 2.19368885 2.40748087 2.59504929 3.94697528 4.30342065 4.47244078 4 A2 0.65787051 2.23615896 2.33781055 3.58337196 E(LUMO) : 0.12187829 au (symmetry 1) - E(HOMO) : -0.47590532 au (symmetry 2) ------------------------------------------ gap : 0.59778362 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.107085080485 @ Nuclear repulsion: 7.083333333333 @ Electronic energy: -467.190418413818 @ Final gradient norm: 0.000000524165 Date and time (Linux) : Thu Jan 16 08:35:01 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 0.0014 0.0018 -0.3733 0.6398 -0.4049 0.0236 2 H :s 0.0000 -0.0010 -0.0022 0.0904 -0.0400 0.2062 -1.6008 3 H :s -0.0000 -0.0001 -0.0006 0.1278 -0.1692 -1.8463 0.7832 4 H :pz 0.0000 0.0000 -0.0000 -0.0118 0.0128 0.0134 -0.0131 5 H :pz 0.0000 -0.0003 -0.0008 -0.0176 0.0271 -0.0842 0.0561 6 H :dxx 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684 7 H :dyy 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684 8 H :dzz 0.0000 -0.0001 -0.0002 -0.0033 0.0017 -0.0272 0.0644 9 Cl :s -1.0000 -0.0007 -0.0001 0.0017 0.0004 -0.0156 -0.0058 10 Cl :s 0.0001 0.9949 -0.0038 0.0183 -0.0045 -0.0916 -0.0205 11 Cl :s 0.0004 -0.0105 0.0033 -0.8917 -0.2994 0.0923 0.0272 12 Cl :s -0.0000 0.0049 0.0008 -0.0050 0.0086 -0.1676 -0.1942 13 Cl :s -0.0002 -0.0028 -0.0008 0.0224 -0.1670 1.8901 0.9556 14 Cl :pz 0.0000 -0.0045 -1.0066 -0.0160 0.0362 0.1513 0.2228 15 Cl :pz -0.0001 -0.0027 -0.0251 0.0618 -0.6766 0.1370 0.6174 16 Cl :pz -0.0000 0.0003 0.0088 0.0131 -0.0353 -0.2271 -0.3262 17 Cl :pz 0.0000 0.0013 0.0112 -0.0133 0.0531 -1.0673 -1.0834 18 Cl :dxx -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018 19 Cl :dyy -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018 20 Cl :dzz -0.0001 0.0016 0.0000 -0.0127 0.0266 -0.0351 -0.1004 21 Cl :dxx -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967 22 Cl :dyy -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967 23 Cl :dzz -0.0000 0.0019 0.0003 -0.0086 0.0300 -0.1199 -0.2509 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435 26 Cl :fzzz 0.0000 0.0001 0.0017 0.0029 -0.0064 -0.0355 -0.0321 Orbital 8 9 10 11 12 13 14 1 H :s -0.0729 -0.4334 -0.0000 -0.6880 1.3973 1.6695 4.5907 2 H :s 0.1967 0.2939 -0.0000 1.9699 2.0288 0.2580 -5.8423 3 H :s -0.6331 2.6962 -0.0000 -0.0043 -0.0196 0.9032 -1.9180 4 H :pz -0.0090 0.0078 -0.0000 0.0437 -0.0449 -0.0522 0.1043 5 H :pz 0.1217 0.5554 -0.0000 -0.5160 2.3932 1.7935 -1.2147 6 H :dxx -0.0017 -0.0087 -0.0043 -0.0743 0.0519 0.0791 0.3174 7 H :dyy -0.0017 -0.0087 0.0043 -0.0743 0.0519 0.0791 0.3174 8 H :dzz -0.0047 0.0644 -0.0000 -0.0530 0.1751 0.1498 0.2596 9 Cl :s -0.0246 0.0495 0.0000 0.0110 0.0989 -0.1713 0.0556 10 Cl :s -0.0784 0.2838 0.0000 0.0375 0.9002 -1.4434 0.4311 11 Cl :s -0.3791 0.7936 0.0000 0.0014 2.5483 -3.9685 1.0367 12 Cl :s -1.3482 1.1843 -0.0000 0.4802 -1.7596 2.1044 -0.4218 13 Cl :s 6.0198 -7.2231 0.0000 -2.1367 1.9690 -5.9208 1.8935 14 Cl :pz -0.5052 -0.8803 -0.0000 -0.4774 0.9433 1.0115 1.9259 15 Cl :pz -2.1309 -3.6393 -0.0000 -1.6034 3.7657 3.6538 5.9997 16 Cl :pz 0.7131 1.2515 0.0000 0.6754 -1.0420 -1.3042 -3.1915 17 Cl :pz 1.2797 3.6988 -0.0000 1.4666 -0.5134 -0.3438 -3.5142 18 Cl :dxx -0.2107 0.1684 -0.0816 0.1298 -0.3340 0.3805 -0.1273 19 Cl :dyy -0.2107 0.1684 0.0816 0.1298 -0.3340 0.3805 -0.1273 20 Cl :dzz -0.2195 0.1528 -0.0000 -0.0327 -0.2933 0.3601 0.0444 21 Cl :dxx -0.9751 0.9752 -0.4464 0.6175 -1.0086 1.7278 -0.3161 22 Cl :dyy -0.9751 0.9752 0.4464 0.6175 -1.0086 1.7278 -0.3161 23 Cl :dzz -1.0695 0.6568 -0.0000 -0.1364 -2.4716 0.7429 -0.0799 24 Cl :fxxz 0.0810 0.1303 0.0039 0.0780 -0.0262 -0.0932 -0.3451 25 Cl :fyyz 0.0810 0.1303 -0.0039 0.0780 -0.0262 -0.0932 -0.3451 26 Cl :fzzz 0.0848 0.1802 -0.0000 0.0668 0.0477 -0.0602 -0.5050 Orbital 15 1 H :s -4.6612 2 H :s 9.3412 3 H :s 0.9224 4 H :pz -0.0658 5 H :pz 2.9394 6 H :dxx -0.3081 7 H :dyy -0.3081 8 H :dzz -0.3289 9 Cl :s -0.0522 10 Cl :s -0.3250 11 Cl :s -0.5601 12 Cl :s -0.9328 13 Cl :s 1.7406 14 Cl :pz 5.5528 15 Cl :pz 18.3882 16 Cl :pz -7.9995 17 Cl :pz -6.7801 18 Cl :dxx -0.0526 19 Cl :dyy -0.0526 20 Cl :dzz -0.1853 21 Cl :dxx -0.5134 22 Cl :dyy -0.5134 23 Cl :dzz -1.9345 24 Cl :fxxz -0.7604 25 Cl :fyyz -0.7604 26 Cl :fzzz -0.7828 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122 2 H :px -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942 3 H :dxz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582 4 Cl :px 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201 5 Cl :px 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020 6 Cl :px -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250 7 Cl :px -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181 8 Cl :dxz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924 9 Cl :dxz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968 10 Cl :fxxx -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 11 Cl :fxyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 12 Cl :fxzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1465 -1.2823 -0.1318 0.0760 2 H :px -0.0000 -0.6796 0.8054 0.5619 0.5490 3 H :dxz 0.0000 0.0864 0.0639 0.7468 1.0518 4 Cl :px -0.0000 0.1920 0.4155 -2.5935 1.4784 5 Cl :px -0.0000 0.5852 1.6432 -10.5782 6.3469 6 Cl :px 0.0000 -0.3020 -0.5680 3.3241 -1.7881 7 Cl :px 0.0000 -0.0487 -0.8393 4.1807 -2.6403 8 Cl :dxz -0.0000 0.6132 -0.0647 0.0621 0.1188 9 Cl :dxz 0.0000 -0.7267 0.1462 0.4095 0.4954 10 Cl :fxxx -0.2041 -0.1708 -0.1665 0.9310 -0.5227 11 Cl :fxyy 0.6124 -0.1708 -0.1665 0.9310 -0.5227 12 Cl :fxzz -0.0000 0.5542 -0.0112 0.5651 -1.0282 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122 2 H :py -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942 3 H :dyz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582 4 Cl :py 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201 5 Cl :py 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020 6 Cl :py -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250 7 Cl :py -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181 8 Cl :dyz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924 9 Cl :dyz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968 10 Cl :fxxy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 11 Cl :fyyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 12 Cl :fyzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1465 -1.2823 -0.1318 0.0760 2 H :py 0.0000 -0.6796 0.8054 0.5619 0.5490 3 H :dyz -0.0000 0.0864 0.0639 0.7468 1.0518 4 Cl :py 0.0000 0.1920 0.4155 -2.5935 1.4784 5 Cl :py 0.0000 0.5852 1.6432 -10.5782 6.3469 6 Cl :py -0.0000 -0.3020 -0.5680 3.3241 -1.7881 7 Cl :py -0.0000 -0.0487 -0.8393 4.1807 -2.6403 8 Cl :dyz -0.0000 0.6132 -0.0647 0.0621 0.1188 9 Cl :dyz 0.0000 -0.7267 0.1462 0.4095 0.4954 10 Cl :fxxy 0.6124 -0.1708 -0.1665 0.9310 -0.5227 11 Cl :fyyy -0.2041 -0.1708 -0.1665 0.9310 -0.5227 12 Cl :fyzz 0.0000 0.5542 -0.0112 0.5651 -1.0282 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0085 0.0209 -0.2006 1.0103 2 Cl :dxy 0.1632 -1.2348 -0.0357 0.0675 3 Cl :dxy 0.8928 0.8649 0.0617 -0.1827 4 Cl :fxyz -0.0078 -0.0148 0.9411 0.3939 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 08:35:01 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 -104.8496 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5737 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0409 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0386 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0386 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 : -460.3112152370022727 Iter. 1: Coupled cluster CC2 energy : -460.3111941659099102 Iter. 2: Coupled cluster CC2 energy : -460.3117536292118075 Iter. 3: Coupled cluster CC2 energy : -460.3118082632840355 Iter. 4: Coupled cluster CC2 energy : -460.3118033417510446 Iter. 5: Coupled cluster CC2 energy : -460.3118029888760248 Iter. 6: Coupled cluster CC2 energy : -460.3118031154836558 Iter. 7: Coupled cluster CC2 energy : -460.3118030844013333 Iter. 8: Coupled cluster CC2 energy : -460.3118030854918743 CC2 energy converged to within 0.10D-07 is -460.311803085492 Final 2-norm of the CC vector function: 6.53937644D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1070850805 Total MP2 energy: -460.3112152370 Total CC2 energy: -460.3118030855 +--------------------------------------------+ ! 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4766699187 12.9708482996 2 0.6097957808 16.5933872802 3 0.6313702345 17.1804580299 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.835133166771584 @@ 1 2 -459.702007304719643 @@ 1 3 -459.680432850986278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0060 % Double Excitation Contribution : 2.9940 % ||T1||/||T2|| : 5.6921 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 | | 0.952583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.041997 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.045537 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.049683 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.041945 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.038448 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.041945 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.038448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8217 % Double Excitation Contribution : 2.1783 % ||T1||/||T2|| : 6.7013 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 | | 0.694722 | | 3 3 | 1 1 | 53 | | -0.694722 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041792 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0925 % Double Excitation Contribution : 2.9075 % ||T1||/||T2|| : 5.7788 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 | | -0.842045 | | 2 2 | 2 1 | 44 | | 0.316758 | | 3 3 | 2 1 | 54 | | 0.316758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.047836 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.039807 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.039807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034103 -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3871308722 10.5343669028 2 0.5592492241 15.2179455061 3 0.5734864276 15.6053595201 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.924672213299175 @@ 1 2 -459.752553861392698 @@ 1 3 -459.738316657911412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3645 % Double Excitation Contribution (+/-): 0.1749 % / 0.4606 % ||T1||/||T2|| : 12.5038 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 | | 0.892860 | | 1 1 | 2 2 | 23 | | 0.359827 | | 1 1 | 4 2 | 25 | | 0.223981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.019816 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017887 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5025 % Double Excitation Contribution (+/-): 0.1913 % / 0.3061 % ||T1||/||T2|| : 14.1429 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 | | 0.675678 | | 3 3 | 1 1 | 53 | | 0.675678 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3284 % Double Excitation Contribution (+/-): 0.1943 % / 0.4773 % ||T1||/||T2|| : 12.1615 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 | | 0.316407 | | 1 1 | 2 2 | 23 | | -0.679315 | | 2 2 | 2 1 | 44 | | -0.419631 | | 3 3 | 2 1 | 54 | | -0.419631 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016551 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016390 ******************************************************************************* -------------------------- 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 0.3053136129 8.3080060263 2 0.4761426130 12.9564995819 3 0.5633726346 15.3301492121 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.006489472549049 @@ 2 2 -459.835660472462621 @@ 2 3 -459.748430450941100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8356 % Double Excitation Contribution : 3.1644 % ||T1||/||T2|| : 5.5319 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 | | 0.945352 | | 1 2 | 2 1 | 22 | | 0.210536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.057257 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.037984 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.051134 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.042326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution : 3.0629 % ||T1||/||T2|| : 5.6258 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 | | -0.210723 | | 1 2 | 2 1 | 22 | | 0.930404 | | 1 2 | 3 1 | 23 | | 0.199460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.039707 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040761 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.060026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1238 % Double Excitation Contribution : 2.8762 % ||T1||/||T2|| : 5.8110 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 | | -0.202088 | | 1 2 | 3 1 | 23 | | 0.959200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.067649 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.034902 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.047744 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033919 ******************************************************************************* -------------------------- 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 0.2819032965 7.6709789102 2 0.4505471150 12.2600106502 3 0.5474209813 14.8960826457 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.029899789024455 @@ 2 2 -459.861255970520915 @@ 2 3 -459.764382104230720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1394 % Double Excitation Contribution (+/-): 0.2107 % / 0.6500 % ||T1||/||T2|| : 10.7328 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 | | 0.931326 | | 1 2 | 2 1 | 22 | | 0.285584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.024769 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.026229 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.019625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1273 % Double Excitation Contribution (+/-): 0.2426 % / 0.6301 % ||T1||/||T2|| : 10.6576 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 | | -0.277033 | | 1 2 | 2 1 | 22 | | 0.905968 | | 1 2 | 3 1 | 23 | | 0.267340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.021780 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019540 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.2217 % / 0.6141 % ||T1||/||T2|| : 10.8928 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 | | -0.259031 | | 1 2 | 3 1 | 23 | | 0.951891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.024899 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018284 ******************************************************************************* -------------------------- 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 0.3053136129 8.3080060263 2 0.4761426130 12.9564995819 3 0.5633726346 15.3301492121 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.006489472549049 @@ 3 2 -459.835660472462621 @@ 3 3 -459.748430450941157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8356 % Double Excitation Contribution : 3.1644 % ||T1||/||T2|| : 5.5319 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 | | 0.945352 | | 1 3 | 2 1 | 26 | | 0.210536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.037984 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.042326 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.051134 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.057257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution : 3.0629 % ||T1||/||T2|| : 5.6258 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 | | -0.210723 | | 1 3 | 2 1 | 26 | | 0.930404 | | 1 3 | 3 1 | 27 | | 0.199460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040761 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.039707 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.060026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1238 % Double Excitation Contribution : 2.8762 % ||T1||/||T2|| : 5.8110 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 | | -0.202088 | | 1 3 | 3 1 | 27 | | 0.959200 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.034902 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.047744 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.067649 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033919 ******************************************************************************* -------------------------- 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 0.2819032965 7.6709789102 2 0.4505471150 12.2600106502 3 0.5474209813 14.8960826457 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.029899789024455 @@ 3 2 -459.861255970520915 @@ 3 3 -459.764382104230720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1394 % Double Excitation Contribution (+/-): 0.2107 % / 0.6500 % ||T1||/||T2|| : 10.7328 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 | | 0.931326 | | 1 3 | 2 1 | 26 | | 0.285584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.019625 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.026229 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.024769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1273 % Double Excitation Contribution (+/-): 0.2426 % / 0.6301 % ||T1||/||T2|| : 10.6576 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 | | -0.277033 | | 1 3 | 2 1 | 26 | | 0.905968 | | 1 3 | 3 1 | 27 | | 0.267340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019540 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.021780 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.2217 % / 0.6141 % ||T1||/||T2|| : 10.8928 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 | | -0.259031 | | 1 3 | 3 1 | 27 | | 0.951891 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023433 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.024899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018284 ******************************************************************************* -------------------------- 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. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6097959966 16.5933931542 2 0.6122208009 16.6593754359 3 0.6486411506 17.6504235625 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.702007088854941 @@ 4 2 -459.699582284546409 @@ 4 3 -459.663161934922357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4131 % Double Excitation Contribution : 2.5869 % ||T1||/||T2|| : 6.1365 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 | | 0.693260 | | 3 2 | 1 1 | 9 | | 0.693278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044733 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.038672 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.038671 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5408 % Double Excitation Contribution : 2.4592 % ||T1||/||T2|| : 6.2979 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 | | -0.690430 | | 3 2 | 1 1 | 9 | | 0.690432 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036277 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036277 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036277 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6623 % Double Excitation Contribution : 2.3377 % ||T1||/||T2|| : 6.4635 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 | | -0.690106 | | 3 2 | 2 1 | 10 | | 0.690095 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.031045 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031046 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031047 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.031047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030579 ******************************************************************************* -------------------------- 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. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5894176242 16.0388694320 2 0.6140226075 16.7084050853 3 0.6197973906 16.8655449291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.722385461302110 @@ 4 2 -459.697780478027994 @@ 4 3 -459.692005694850934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3277 % Double Excitation Contribution (+/-): 0.1731 % / 0.4992 % ||T1||/||T2|| : 12.1548 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 | | 0.691435 | | 3 2 | 1 1 | 9 | | 0.691436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016730 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2157 % Double Excitation Contribution (+/-): 0.1762 % / 0.6080 % ||T1||/||T2|| : 11.2476 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 | | -0.697022 | | 3 2 | 1 1 | 9 | | 0.697023 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021419 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4153 % Double Excitation Contribution (+/-): 0.1441 % / 0.4406 % ||T1||/||T2|| : 13.0395 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 | | 0.688615 | | 3 2 | 2 1 | 10 | | 0.688600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004272 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003316 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004271 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005552 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003317 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005553 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003237 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004630 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.004127 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008109 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005599 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014385 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003158 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004042 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003221 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.004299 | | 1 2 3 1 | 9 2 1 2 | 33 12 | (-) 528 | -0.003313 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003401 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.004201 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006753 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005599 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014385 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003401 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.004200 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003158 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006753 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003236 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.004129 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004630 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008109 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004041 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003221 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.004300 | | 3 1 1 2 | 2 17 2 1 | 12 37 | (-) 1632 | -0.003313 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003263 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.006349 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.006917 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.003479 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.004156 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.003600 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004132 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | -0.004513 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | 0.004614 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003272 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | -0.004446 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003272 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.006919 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003265 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.004157 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004130 | | 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.003087 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004339 | | 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | 0.003440 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | -0.004446 | | 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.003087 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004641 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004339 | | 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | -0.003441 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | -0.003521 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | 0.004614 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.003287 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.003114 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006588 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008473 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.003379 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004198 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003624 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005879 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | 0.004370 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.006213 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.003340 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.005498 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.003302 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.010350 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | -0.004245 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.004058 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003060 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004034 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.003302 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004338 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005242 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.008622 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.005624 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007751 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004965 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.003137 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.003630 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005707 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.004924 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003135 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.004043 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.004055 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.005278 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | -0.004599 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.004960 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | 0.003071 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.005702 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.005513 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.008552 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.005242 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.007506 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.003382 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.004966 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003726 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | 0.003869 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.003338 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.003291 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004338 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005242 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.003114 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006588 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008473 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.003380 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.004044 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.004056 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004198 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.004058 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.005513 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.008552 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.005243 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.007506 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.003382 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003624 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005879 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.004966 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004034 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.005499 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.005278 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | -0.004597 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.008625 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.005625 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007751 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004964 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.003138 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.003629 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005705 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.004924 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.003135 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | 0.003071 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.005702 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.010350 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | -0.004244 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | 0.004369 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.004960 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.006213 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003060 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003726 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | 0.003869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003059 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 : -460.3118030854918743 Iter. 1: Coupled cluster CCSD energy : -460.3268330174453240 Iter. 2: Coupled cluster CCSD energy : -460.3312019560170256 Iter. 3: Coupled cluster CCSD energy : -460.3312058989979505 Iter. 4: Coupled cluster CCSD energy : -460.3312129179612953 Iter. 5: Coupled cluster CCSD energy : -460.3312128884678600 Iter. 6: Coupled cluster CCSD energy : -460.3312133140603351 Iter. 7: Coupled cluster CCSD energy : -460.3312136145849536 Iter. 8: Coupled cluster CCSD energy : -460.3312135693343521 Iter. 9: Coupled cluster CCSD energy : -460.3312135626139252 CCSD energy converged to within 0.10D-07 is -460.331213562614 Final 2-norm of the CC vector function: 4.55102271D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3118030855 Total CCSD energy: -460.3312135626 +--------------------------------------------+ ! 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 0.4728963784 12.8681650431 2 0.6043101712 16.4441162518 3 0.6251842455 17.0121287068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.858317184253565 @@ 1 2 -459.726903391364885 @@ 1 3 -459.706029317095329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5601 % Double Excitation Contribution : 4.4399 % ||T1||/||T2|| : 4.6393 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 | | 0.942424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047330 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.057568 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.058677 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.043183 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.045407 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.045407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5713 % Double Excitation Contribution : 3.4287 % ||T1||/||T2|| : 5.3071 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 | | 0.689844 | | 3 3 | 1 1 | 53 | | -0.689844 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.051735 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.051735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4047 % Double Excitation Contribution : 4.5953 % ||T1||/||T2|| : 4.5564 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 | | -0.831442 | | 2 2 | 2 1 | 44 | | 0.314981 | | 3 3 | 2 1 | 54 | | 0.314981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.059807 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.045031 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.045031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042873 -------------------------- 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 0.3838864312 10.4460811731 2 0.5572215334 15.1627692359 3 0.5701765440 15.5152930061 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.947327131388704 @@ 1 2 -459.773992029194915 @@ 1 3 -459.761037018620641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1038 % Double Excitation Contribution (+/-): 0.1803 % / 0.7159 % ||T1||/||T2|| : 10.5159 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 | | 0.890389 | | 1 1 | 2 2 | 23 | | 0.361845 | | 1 1 | 4 2 | 25 | | 0.226329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024108 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020249 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3065 % Double Excitation Contribution (+/-): 0.2321 % / 0.4614 % ||T1||/||T2|| : 11.9665 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 | | 0.669835 | | 3 3 | 1 1 | 53 | | 0.669835 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0780 % Double Excitation Contribution (+/-): 0.2005 % / 0.7216 % ||T1||/||T2|| : 10.3661 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 | | 0.318754 | | 1 1 | 2 2 | 23 | | -0.683291 | | 2 2 | 2 1 | 44 | | -0.404309 | | 3 3 | 2 1 | 54 | | -0.404309 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.019992 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.019992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019204 ******************************************************************************* -------------------------- 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 0.3015194565 8.2047617764 2 0.4723499258 12.8532953113 3 0.5583536521 15.1935757521 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.029694106157592 @@ 2 2 -459.858863636858587 @@ 2 3 -459.772859910521618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2987 % Double Excitation Contribution : 4.7013 % ||T1||/||T2|| : 4.5023 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 | | 0.933872 | | 1 2 | 2 1 | 22 | | 0.221377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.074290 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.044815 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.053318 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.056627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6933 % Double Excitation Contribution : 4.3067 % ||T1||/||T2|| : 4.7138 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 | | -0.224471 | | 1 2 | 2 1 | 22 | | 0.917947 | | 1 2 | 3 1 | 23 | | 0.210644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.046660 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.069231 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.043399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7801 % Double Excitation Contribution : 4.2199 % ||T1||/||T2|| : 4.7641 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 | | -0.212708 | | 1 2 | 3 1 | 23 | | 0.949334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.081744 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.052402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041085 ******************************************************************************* -------------------------- 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 0.2793633366 7.6018630858 2 0.4480015148 12.1907413456 3 0.5435522787 14.7908098929 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.051850226034333 @@ 2 2 -459.883212047824713 @@ 2 3 -459.787661283951934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8378 % Double Excitation Contribution (+/-): 0.1902 % / 0.9720 % ||T1||/||T2|| : 9.2220 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 | | 0.926870 | | 1 2 | 2 1 | 22 | | 0.292737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031987 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2200 % / 0.8791 % ||T1||/||T2|| : 9.4858 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 | | -0.283120 | | 1 2 | 2 1 | 22 | | 0.899943 | | 1 2 | 3 1 | 23 | | 0.277286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.022289 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2117 % / 0.9171 % ||T1||/||T2|| : 9.3589 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 | | -0.268204 | | 1 2 | 3 1 | 23 | | 0.947590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.022778 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.029996 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 ******************************************************************************* -------------------------- 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 0.3015194565 8.2047617764 2 0.4723499258 12.8532953113 3 0.5583536521 15.1935757521 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.029694106157592 @@ 3 2 -459.858863636858587 @@ 3 3 -459.772859910521618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2987 % Double Excitation Contribution : 4.7013 % ||T1||/||T2|| : 4.5023 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 | | 0.933872 | | 1 3 | 2 1 | 26 | | 0.221377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.053318 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.056627 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.074290 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.044815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6933 % Double Excitation Contribution : 4.3067 % ||T1||/||T2|| : 4.7138 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 | | -0.224471 | | 1 3 | 2 1 | 26 | | 0.917947 | | 1 3 | 3 1 | 27 | | 0.210644 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.043399 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.046660 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.069231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7801 % Double Excitation Contribution : 4.2199 % ||T1||/||T2|| : 4.7641 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 | | -0.212708 | | 1 3 | 3 1 | 27 | | 0.949334 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.052402 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.081744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041085 ******************************************************************************* -------------------------- 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 0.2793633366 7.6018630858 2 0.4480015148 12.1907413456 3 0.5435522787 14.7908098929 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.051850226034333 @@ 3 2 -459.883212047824713 @@ 3 3 -459.787661283951934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8378 % Double Excitation Contribution (+/-): 0.1902 % / 0.9720 % ||T1||/||T2|| : 9.2220 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 | | 0.926870 | | 1 3 | 2 1 | 26 | | 0.292737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029673 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2200 % / 0.8791 % ||T1||/||T2|| : 9.4858 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 | | -0.283120 | | 1 3 | 2 1 | 26 | | 0.899943 | | 1 3 | 3 1 | 27 | | 0.277286 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.022289 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2117 % / 0.9171 % ||T1||/||T2|| : 9.3589 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 | | -0.268204 | | 1 3 | 3 1 | 27 | | 0.947590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.022778 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027062 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.029996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 ******************************************************************************* -------------------------- 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 0.6043101488 16.4441156416 2 0.6062975155 16.4981946400 3 0.6410688458 17.4443706676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.726903413789444 @@ 4 2 -459.724916047105637 @@ 4 3 -459.690144716833288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9495 % Double Excitation Contribution : 4.0505 % ||T1||/||T2|| : 4.8671 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 | | 0.687620 | | 3 2 | 1 1 | 9 | | 0.687620 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057197 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045940 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045940 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1328 % Double Excitation Contribution : 3.8672 % ||T1||/||T2|| : 4.9858 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 | | -0.684675 | | 3 2 | 1 1 | 9 | | 0.684675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.043348 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.043348 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043348 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.043348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1105 % Double Excitation Contribution : 3.8895 % ||T1||/||T2|| : 4.9709 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 | | -0.683658 | | 3 2 | 2 1 | 10 | | 0.683657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009842 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009842 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011081 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011081 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009772 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009772 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012266 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.019053 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009545 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039299 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.015873 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009368 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039299 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009368 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.013715 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018315 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.013715 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018315 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039299 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.013715 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009368 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018315 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012266 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009545 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.019053 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039299 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.013715 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.015873 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009368 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018315 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.024005 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.014106 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.013416 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.024005 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.014106 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.013416 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008278 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009727 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.024005 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.024005 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.014106 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.014106 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.013416 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.013416 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008278 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009727 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008278 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008278 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009727 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009727 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011656 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.008439 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013636 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.008935 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026445 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.011233 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011656 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.014189 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008103 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.016410 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026445 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010712 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008067 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.008438 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.028745 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010848 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011262 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008620 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016634 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008863 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.007908 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016634 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.008438 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026445 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010712 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011656 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.013738 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.016319 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.011139 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009863 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.010818 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010712 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009562 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010783 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.011311 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010848 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016634 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.020953 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.017938 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009039 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016634 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008231 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011499 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008067 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.008438 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013636 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.013738 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.016319 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.008936 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026445 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.011233 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009562 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011656 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011262 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008620 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016634 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010783 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.020953 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.017938 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.014189 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009039 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008863 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.007908 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.011311 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010848 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.011139 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009863 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.010818 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010712 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016634 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.028745 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010848 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008103 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.016410 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016634 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016634 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008231 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.007889 ******************************************************************************* -------------------------- 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 0.5857543138 15.9391856866 2 0.6074192317 16.5287180916 3 0.6152137190 16.7408168792 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.745459248772477 @@ 4 2 -459.723794330866383 @@ 4 3 -459.715999843603299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0577 % Double Excitation Contribution (+/-): 0.1694 % / 0.7729 % ||T1||/||T2|| : 10.2530 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 | | 0.689804 | | 3 2 | 1 1 | 9 | | 0.689804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020212 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8135 % Double Excitation Contribution (+/-): 0.1802 % / 1.0063 % ||T1||/||T2|| : 9.1258 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 | | -0.695209 | | 3 2 | 1 1 | 9 | | 0.695209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027237 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.1371 % / 0.7462 % ||T1||/||T2|| : 10.5932 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 | | 0.687370 | | 3 2 | 2 1 | 10 | | 0.687370 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019838 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018796 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 : -460.3312135626139252 Iter. 1: Coupled cluster CC3 energy : -460.3386094109467876 Iter. 2: Coupled cluster CC3 energy : -460.3389942197137543 Iter. 3: Coupled cluster CC3 energy : -460.3390969000307109 Iter. 4: Coupled cluster CC3 energy : -460.3391019309411831 Iter. 5: Coupled cluster CC3 energy : -460.3391009633248245 Iter. 6: Coupled cluster CC3 energy : -460.3391009308089679 Iter. 7: Coupled cluster CC3 energy : -460.3391009231813200 CC3 energy converged to within 0.10D-07 is -460.339100923181 Final 2-norm of the CC vector function: 3.39562083D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3312135626 Total CC3 energy: -460.3391009232 +--------------------------------------------+ ! 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= 0.625184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703266338 12.7982387356 2 0.6023620761 16.3911058853 3 0.6233664005 16.9626626271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.868774289414660 @@ 1 2 -459.736738847116783 @@ 1 3 -459.715734522697630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6972 % Double Excitation Contribution : 5.3028 % ||T1||/||T2|| : 4.2259 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 | | 0.938600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051262 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066857 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064221 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047909 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049646 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9765 % Double Excitation Contribution : 4.0235 % ||T1||/||T2|| : 4.8841 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 | | 0.688065 | | 3 3 | 1 1 | 53 | | -0.688065 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055734 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5697 % Double Excitation Contribution : 5.4303 % ||T1||/||T2|| : 4.1732 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 | | -0.830277 | | 2 2 | 2 1 | 44 | | 0.311013 | | 3 3 | 2 1 | 54 | | 0.311013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.064568 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.046703 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.048599 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.048599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046606 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= 0.623366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470328 12.798273 2 0.602363 16.391138 3 0.623368 16.962708 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.715732860164053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6972 % Double Excitation Contribution : 5.3028 % ||T1||/||T2|| : 4.2259 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 | | 0.938600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051262 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066857 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064221 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047908 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049646 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9765 % Double Excitation Contribution : 4.0235 % ||T1||/||T2|| : 4.8841 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 | | 0.688065 | | 3 3 | 1 1 | 53 | | -0.688065 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055734 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5697 % Double Excitation Contribution : 5.4303 % ||T1||/||T2|| : 4.1732 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 | | -0.830277 | | 2 2 | 2 1 | 44 | | 0.311013 | | 3 3 | 2 1 | 54 | | 0.311013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.064568 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.046703 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.048599 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.048599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046606 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= 0.602363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470358 12.799089 2 0.602391 16.391883 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.736710301193966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7042 % Double Excitation Contribution : 5.2958 % ||T1||/||T2|| : 4.2288 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 | | 0.938641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051229 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066785 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064170 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047887 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049607 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9812 % Double Excitation Contribution : 4.0188 % ||T1||/||T2|| : 4.8870 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 | | 0.688082 | | 3 3 | 1 1 | 53 | | -0.688082 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055695 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040094 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470535 12.803904 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470535 12.803901 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.868566214316445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7533 % Double Excitation Contribution : 5.2467 % ||T1||/||T2|| : 4.2497 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 | | 0.938912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051032 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066210 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.063886 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047650 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049411 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045811 -------------------------- 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= 0.570177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3833858885 10.4324607134 2 0.5563780268 15.1398162544 3 0.5691860256 15.4883396293 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.955715034652997 @@ 1 2 -459.782722896336793 @@ 1 3 -459.769914897589501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9589 % Double Excitation Contribution (+/-): 0.2105 % / 0.8306 % ||T1||/||T2|| : 9.7495 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 | | 0.890531 | | 1 1 | 2 2 | 23 | | 0.360251 | | 1 1 | 4 2 | 25 | | 0.225573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026265 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021984 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2053 % Double Excitation Contribution (+/-): 0.2701 % / 0.5247 % ||T1||/||T2|| : 11.1727 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 | | 0.668776 | | 3 3 | 1 1 | 53 | | 0.668776 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2387 % / 0.8365 % ||T1||/||T2|| : 9.5920 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 | | 0.320221 | | 1 1 | 2 2 | 23 | | -0.695081 | | 2 2 | 2 1 | 44 | | -0.389826 | | 3 3 | 2 1 | 54 | | -0.389826 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021613 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 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= 0.569186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383386 10.432454 2 0.556378 15.139818 3 0.569186 15.488337 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 -459.769914990416908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9589 % Double Excitation Contribution (+/-): 0.2105 % / 0.8306 % ||T1||/||T2|| : 9.7495 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 | | 0.890531 | | 1 1 | 2 2 | 23 | | 0.360250 | | 1 1 | 4 2 | 25 | | 0.225573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026265 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021984 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2053 % Double Excitation Contribution (+/-): 0.2701 % / 0.5247 % ||T1||/||T2|| : 11.1727 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 | | 0.668776 | | 3 3 | 1 1 | 53 | | 0.668776 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2387 % / 0.8365 % ||T1||/||T2|| : 9.5920 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 | | 0.320219 | | 1 1 | 2 2 | 23 | | -0.695082 | | 2 2 | 2 1 | 44 | | -0.389827 | | 3 3 | 2 1 | 54 | | -0.389827 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021613 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 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= 0.556378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383382 10.432368 2 0.556379 15.139838 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 -459.782722094754718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9589 % Double Excitation Contribution (+/-): 0.2105 % / 0.8306 % ||T1||/||T2|| : 9.7495 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 | | 0.890532 | | 1 1 | 2 2 | 23 | | 0.360250 | | 1 1 | 4 2 | 25 | | 0.225573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026265 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021984 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2053 % Double Excitation Contribution (+/-): 0.2701 % / 0.5247 % ||T1||/||T2|| : 11.1727 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 | | 0.668776 | | 3 3 | 1 1 | 53 | | 0.668776 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017829 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383521 10.436132 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383521 10.436132 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 -459.955580106329649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9687 % Double Excitation Contribution (+/-): 0.2084 % / 0.8229 % ||T1||/||T2|| : 9.7961 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 | | 0.890588 | | 1 1 | 2 2 | 23 | | 0.360234 | | 1 1 | 4 2 | 25 | | 0.225584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026126 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021881 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020311 ******************************************************************************* -------------------------- 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= 0.558354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2984948700 8.1224585918 2 0.4702946354 12.7973680154 3 0.5560109811 15.1298284319 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.040606053198587 @@ 2 2 -459.868806287795167 @@ 2 3 -459.783089942073957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3976 % Double Excitation Contribution : 5.6024 % ||T1||/||T2|| : 4.1048 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 | | 0.928513 | | 1 2 | 2 1 | 22 | | 0.223705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.088482 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050217 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057670 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062903 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9148 % Double Excitation Contribution : 5.0852 % ||T1||/||T2|| : 4.3203 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 | | -0.224463 | | 1 2 | 2 1 | 22 | | 0.914085 | | 1 2 | 3 1 | 23 | | 0.209994 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.056419 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046777 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.076929 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.047022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0483 % Double Excitation Contribution : 4.9517 % ||T1||/||T2|| : 4.3812 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 | | -0.213931 | | 1 2 | 3 1 | 23 | | 0.945296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.048912 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088702 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044505 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= 0.556011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298497 8.122522 2 0.470296 12.797395 3 0.556013 15.129871 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 -459.783088385371457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3976 % Double Excitation Contribution : 5.6024 % ||T1||/||T2|| : 4.1048 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 | | 0.928515 | | 1 2 | 2 1 | 22 | | 0.223697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.088482 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050217 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057670 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062903 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9148 % Double Excitation Contribution : 5.0852 % ||T1||/||T2|| : 4.3203 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 | | -0.224452 | | 1 2 | 2 1 | 22 | | 0.914088 | | 1 2 | 3 1 | 23 | | 0.209992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.056419 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046777 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.076929 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.047022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0483 % Double Excitation Contribution : 4.9517 % ||T1||/||T2|| : 4.3812 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 | | -0.213924 | | 1 2 | 3 1 | 23 | | 0.945297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.048912 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088702 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044505 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= 0.470296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298624 8.125984 2 0.470383 12.799778 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.868717704767221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4307 % Double Excitation Contribution : 5.5693 % ||T1||/||T2|| : 4.1177 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 | | 0.928743 | | 1 2 | 2 1 | 22 | | 0.223516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.087926 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050051 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057537 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062615 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9440 % Double Excitation Contribution : 5.0560 % ||T1||/||T2|| : 4.3334 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 | | -0.224350 | | 1 2 | 2 1 | 22 | | 0.914274 | | 1 2 | 3 1 | 23 | | 0.209985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.056058 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046528 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.076616 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044971 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298867 8.132582 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298867 8.132576 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.040234245156682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4884 % Double Excitation Contribution : 5.5116 % ||T1||/||T2|| : 4.1405 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 | | 0.929130 | | 1 2 | 2 1 | 22 | | 0.223236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.086951 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.049750 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057303 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062134 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046954 ******************************************************************************* -------------------------- 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= 0.543552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2773304949 7.5465466508 2 0.4466173150 12.1530753546 3 0.5416274223 14.7384318877 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.061770428247939 @@ 2 2 -459.892483608134114 @@ 2 3 -459.797473500850515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6160 % Double Excitation Contribution (+/-): 0.2294 % / 1.1546 % ||T1||/||T2|| : 8.4413 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 | | 0.925525 | | 1 2 | 2 1 | 22 | | 0.293205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.038149 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023644 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2795 % / 1.0472 % ||T1||/||T2|| : 8.6241 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 | | -0.282307 | | 1 2 | 2 1 | 22 | | 0.899752 | | 1 2 | 3 1 | 23 | | 0.275509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.024237 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.026560 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.023606 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2585 % / 1.1066 % ||T1||/||T2|| : 8.5004 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 | | -0.268110 | | 1 2 | 3 1 | 23 | | 0.946472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.030969 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.032870 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 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= 0.541627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277330 7.546530 2 0.446616 12.153035 3 0.541627 14.738414 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.797474170342241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6160 % Double Excitation Contribution (+/-): 0.2294 % / 1.1546 % ||T1||/||T2|| : 8.4412 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 | | 0.925528 | | 1 2 | 2 1 | 22 | | 0.293196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.038150 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023644 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2795 % / 1.0472 % ||T1||/||T2|| : 8.6241 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 | | -0.282296 | | 1 2 | 2 1 | 22 | | 0.899757 | | 1 2 | 3 1 | 23 | | 0.275504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.024237 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.026560 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.023606 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2585 % / 1.1066 % ||T1||/||T2|| : 8.5004 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 | | -0.268103 | | 1 2 | 3 1 | 23 | | 0.946475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.030969 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.032870 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 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= 0.446616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277443 7.549600 2 0.446688 12.154999 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.892412901328612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6249 % Double Excitation Contribution (+/-): 0.2278 % / 1.1473 % ||T1||/||T2|| : 8.4690 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 | | 0.925634 | | 1 2 | 2 1 | 22 | | 0.293048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.037890 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023564 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6830 % Double Excitation Contribution (+/-): 0.2769 % / 1.0401 % ||T1||/||T2|| : 8.6562 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 | | -0.282204 | | 1 2 | 2 1 | 22 | | 0.899846 | | 1 2 | 3 1 | 23 | | 0.275483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.024033 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.026386 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.023475 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022952 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277633 7.554782 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277633 7.554783 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 -460.061467756507511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6392 % Double Excitation Contribution (+/-): 0.2254 % / 1.1355 % ||T1||/||T2|| : 8.5138 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 | | 0.925787 | | 1 2 | 2 1 | 22 | | 0.292840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.037441 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023421 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023331 ******************************************************************************* -------------------------- 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= 0.558354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2984948700 8.1224585918 2 0.4702946354 12.7973680154 3 0.5560109811 15.1298284319 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.040606053198587 @@ 3 2 -459.868806287795167 @@ 3 3 -459.783089942073957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3976 % Double Excitation Contribution : 5.6024 % ||T1||/||T2|| : 4.1048 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 | | 0.928513 | | 1 3 | 2 1 | 26 | | 0.223705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057670 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047965 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062903 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.088482 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9148 % Double Excitation Contribution : 5.0852 % ||T1||/||T2|| : 4.3203 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 | | -0.224463 | | 1 3 | 2 1 | 26 | | 0.914085 | | 1 3 | 3 1 | 27 | | 0.209994 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046777 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.047022 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.056419 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.076929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0483 % Double Excitation Contribution : 4.9517 % ||T1||/||T2|| : 4.3812 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 | | -0.213931 | | 1 3 | 3 1 | 27 | | 0.945296 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.048912 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058957 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044505 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= 0.556011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298497 8.122522 2 0.470296 12.797395 3 0.556013 15.129871 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 -459.783088385371457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3976 % Double Excitation Contribution : 5.6024 % ||T1||/||T2|| : 4.1048 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 | | 0.928515 | | 1 3 | 2 1 | 26 | | 0.223697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057670 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047966 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062903 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.088482 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9148 % Double Excitation Contribution : 5.0852 % ||T1||/||T2|| : 4.3203 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 | | -0.224452 | | 1 3 | 2 1 | 26 | | 0.914088 | | 1 3 | 3 1 | 27 | | 0.209992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046777 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.047022 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.056419 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.076929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0483 % Double Excitation Contribution : 4.9517 % ||T1||/||T2|| : 4.3812 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 | | -0.213924 | | 1 3 | 3 1 | 27 | | 0.945297 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.048912 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058957 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044505 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= 0.470296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298624 8.125984 2 0.470383 12.799778 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.868717704767221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4307 % Double Excitation Contribution : 5.5693 % ||T1||/||T2|| : 4.1177 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 | | 0.928743 | | 1 3 | 2 1 | 26 | | 0.223516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057537 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047659 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062615 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.087926 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9440 % Double Excitation Contribution : 5.0560 % ||T1||/||T2|| : 4.3334 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 | | -0.224350 | | 1 3 | 2 1 | 26 | | 0.914274 | | 1 3 | 3 1 | 27 | | 0.209985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046528 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046928 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.056058 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.076616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044971 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298867 8.132582 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298867 8.132576 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.040234245156682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4884 % Double Excitation Contribution : 5.5116 % ||T1||/||T2|| : 4.1405 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 | | 0.929130 | | 1 3 | 2 1 | 26 | | 0.223236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057303 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047143 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062134 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.086951 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.049750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046954 ******************************************************************************* -------------------------- 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= 0.543552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2773304949 7.5465466508 2 0.4466173150 12.1530753546 3 0.5416274223 14.7384318877 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.061770428247939 @@ 3 2 -459.892483608134114 @@ 3 3 -459.797473500850515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6160 % Double Excitation Contribution (+/-): 0.2294 % / 1.1546 % ||T1||/||T2|| : 8.4413 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 | | 0.925525 | | 1 3 | 2 1 | 26 | | 0.293205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033283 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.038149 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2795 % / 1.0472 % ||T1||/||T2|| : 8.6241 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 | | -0.282307 | | 1 3 | 2 1 | 26 | | 0.899752 | | 1 3 | 3 1 | 27 | | 0.275509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.023606 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.024237 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.026560 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2585 % / 1.1066 % ||T1||/||T2|| : 8.5004 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 | | -0.268110 | | 1 3 | 3 1 | 27 | | 0.946472 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.030969 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030377 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.032870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 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= 0.541627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277330 7.546530 2 0.446616 12.153035 3 0.541627 14.738414 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.797474170342241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6160 % Double Excitation Contribution (+/-): 0.2294 % / 1.1546 % ||T1||/||T2|| : 8.4412 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 | | 0.925528 | | 1 3 | 2 1 | 26 | | 0.293196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033283 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.038150 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2795 % / 1.0472 % ||T1||/||T2|| : 8.6241 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 | | -0.282296 | | 1 3 | 2 1 | 26 | | 0.899757 | | 1 3 | 3 1 | 27 | | 0.275504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.023606 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.024237 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.026560 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2585 % / 1.1066 % ||T1||/||T2|| : 8.5004 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 | | -0.268103 | | 1 3 | 3 1 | 27 | | 0.946475 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.030969 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030377 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.032870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 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= 0.446616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277443 7.549600 2 0.446688 12.154999 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.892412901328612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6249 % Double Excitation Contribution (+/-): 0.2278 % / 1.1473 % ||T1||/||T2|| : 8.4690 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 | | 0.925634 | | 1 3 | 2 1 | 26 | | 0.293048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033111 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.037890 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6830 % Double Excitation Contribution (+/-): 0.2769 % / 1.0401 % ||T1||/||T2|| : 8.6562 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 | | -0.282204 | | 1 3 | 2 1 | 26 | | 0.899846 | | 1 3 | 3 1 | 27 | | 0.275483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.023475 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.024033 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.026386 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022952 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277633 7.554782 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277633 7.554783 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 -460.061467756507511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6392 % Double Excitation Contribution (+/-): 0.2254 % / 1.1355 % ||T1||/||T2|| : 8.5138 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 | | 0.925787 | | 1 3 | 2 1 | 26 | | 0.292840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032849 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.037441 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023331 ******************************************************************************* -------------------------- 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= 0.641069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6023432073 16.3905924391 2 0.6044586908 16.4481576745 3 0.6401053594 17.4181528695 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.736757715918259 @@ 4 2 -459.734642232377439 @@ 4 3 -459.698995563779988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2441 % Double Excitation Contribution : 4.7559 % ||T1||/||T2|| : 4.4751 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 | | 0.685435 | | 3 2 | 1 1 | 9 | | 0.685435 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060291 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050808 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050808 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5263 % Double Excitation Contribution : 4.4737 % ||T1||/||T2|| : 4.6209 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 | | -0.683007 | | 3 2 | 1 1 | 9 | | 0.683007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048145 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048145 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048145 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6282 % Double Excitation Contribution : 4.3718 % ||T1||/||T2|| : 4.6770 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 | | -0.682329 | | 3 2 | 2 1 | 10 | | 0.682329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009882 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009882 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011343 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011343 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009804 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009804 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.013394 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.020592 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009698 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041209 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.016261 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009523 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041209 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009523 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.014628 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018572 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.014628 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018572 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041209 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.014628 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009523 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018572 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.013394 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009698 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.020592 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041209 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.014628 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.016261 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009523 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018572 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.028140 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.016174 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015017 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.028140 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.016174 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015017 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008631 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010005 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.028140 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.028140 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.016174 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.016174 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015017 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015017 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008631 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010005 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008631 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008631 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010005 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010005 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011748 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009285 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013654 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.009456 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027838 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.011641 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011748 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015181 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008892 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.017880 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027838 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.011444 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008758 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009285 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030945 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012585 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.012396 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008812 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016701 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008975 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016701 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009285 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027838 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.011444 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011748 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014807 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017556 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.014082 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.012001 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012297 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.011444 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009954 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010878 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012958 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012585 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016701 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.022949 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019355 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009831 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016701 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008419 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011661 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008758 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009285 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013654 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014807 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017556 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.009456 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027838 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.011641 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009954 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011748 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.012396 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008812 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016701 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010878 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.022949 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019355 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015181 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009831 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008975 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012958 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012585 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.014082 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.012001 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012297 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.011444 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016701 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030945 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012585 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008892 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.017880 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016701 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016701 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008419 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.008364 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= 0.640105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602344 16.390615 2 0.604459 16.448175 3 0.640106 17.418172 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.698994864587291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2441 % Double Excitation Contribution : 4.7559 % ||T1||/||T2|| : 4.4751 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 | | 0.685435 | | 3 2 | 1 1 | 9 | | 0.685435 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060291 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050808 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050808 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5263 % Double Excitation Contribution : 4.4737 % ||T1||/||T2|| : 4.6209 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 | | -0.683006 | | 3 2 | 1 1 | 9 | | 0.683006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048145 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048145 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048145 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6282 % Double Excitation Contribution : 4.3718 % ||T1||/||T2|| : 4.6770 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 | | -0.682329 | | 3 2 | 2 1 | 10 | | 0.682329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009882 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009882 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011343 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011343 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009804 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009804 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.013394 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.020592 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009698 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041209 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.016261 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009523 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041209 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009523 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.014628 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018572 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.014628 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018572 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041209 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.014628 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009523 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018572 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.013394 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009698 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.020592 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041209 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.014628 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.016261 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009523 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018572 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.028140 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.016174 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015017 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.028140 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.016174 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015017 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008631 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010005 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.028140 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.028140 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.016174 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.016174 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015017 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015017 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008631 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010005 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008631 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008631 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010005 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010005 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011748 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009285 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013654 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.009456 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027838 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.011641 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011748 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015181 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008892 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.017880 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027838 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.011444 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008758 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009285 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030945 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012585 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.012396 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008812 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016701 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008975 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016701 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009285 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027838 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.011444 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011748 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014807 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017556 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.014082 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.012001 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012297 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.011444 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009954 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010878 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012958 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012585 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016701 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.022949 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019355 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009831 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016701 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008419 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011661 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008758 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009285 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013654 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014807 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017556 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.009456 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027838 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.011641 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009954 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011748 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.012396 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008812 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016701 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010878 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.022949 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019355 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015181 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009831 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008975 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012958 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012585 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.014082 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.012001 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012297 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.011444 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016701 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030945 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012585 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008892 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.017880 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016701 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016701 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008419 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.008364 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= 0.604459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602387 16.391773 2 0.604496 16.449168 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.734605101547004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2551 % Double Excitation Contribution : 4.7449 % ||T1||/||T2|| : 4.4806 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 | | 0.685476 | | 3 2 | 1 1 | 9 | | 0.685476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060231 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050734 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050734 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5340 % Double Excitation Contribution : 4.4660 % ||T1||/||T2|| : 4.6251 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 | | -0.683035 | | 3 2 | 1 1 | 9 | | 0.683034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048087 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048087 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048087 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042266 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602388 16.391821 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.736712554646658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2551 % Double Excitation Contribution : 4.7449 % ||T1||/||T2|| : 4.4806 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 | | 0.685476 | | 3 2 | 1 1 | 9 | | 0.685476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060231 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050734 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050734 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043565 ******************************************************************************* -------------------------- 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= 0.615214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5842564342 15.8984263077 2 0.6058386834 16.4857091836 3 0.6146432809 16.7252944698 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.754844488999197 @@ 4 2 -459.733262239768919 @@ 4 3 -459.724457642238576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9042 % Double Excitation Contribution (+/-): 0.1973 % / 0.8985 % ||T1||/||T2|| : 9.5003 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 | | 0.690696 | | 3 2 | 1 1 | 9 | | 0.690696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022658 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5588 % Double Excitation Contribution (+/-): 0.2205 % / 1.2206 % ||T1||/||T2|| : 8.2697 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 | | -0.694798 | | 3 2 | 1 1 | 9 | | 0.694798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028986 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9920 % Double Excitation Contribution (+/-): 0.1600 % / 0.8480 % ||T1||/||T2|| : 9.9101 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 | | 0.687530 | | 3 2 | 2 1 | 10 | | 0.687530 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020836 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020079 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= 0.614643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584256 15.898426 2 0.605839 16.485707 3 0.614643 16.725297 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.724457557779772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9042 % Double Excitation Contribution (+/-): 0.1973 % / 0.8985 % ||T1||/||T2|| : 9.5003 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 | | 0.690696 | | 3 2 | 1 1 | 9 | | 0.690696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022658 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5588 % Double Excitation Contribution (+/-): 0.2205 % / 1.2206 % ||T1||/||T2|| : 8.2697 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 | | -0.694798 | | 3 2 | 1 1 | 9 | | 0.694798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028986 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9920 % Double Excitation Contribution (+/-): 0.1600 % / 0.8480 % ||T1||/||T2|| : 9.9101 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 | | 0.687530 | | 3 2 | 2 1 | 10 | | 0.687530 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020836 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020079 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= 0.605839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584256 15.898423 2 0.605838 16.485678 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.733263372171905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9042 % Double Excitation Contribution (+/-): 0.1973 % / 0.8985 % ||T1||/||T2|| : 9.5003 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 | | 0.690696 | | 3 2 | 1 1 | 9 | | 0.690696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022658 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5588 % Double Excitation Contribution (+/-): 0.2205 % / 1.2206 % ||T1||/||T2|| : 8.2697 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 | | -0.694798 | | 3 2 | 1 1 | 9 | | 0.694798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028986 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024010 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584284 15.899182 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.754816724446471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9057 % Double Excitation Contribution (+/-): 0.1970 % / 0.8973 % ||T1||/||T2|| : 9.5072 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 | | 0.690702 | | 3 2 | 1 1 | 9 | | 0.690702 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022635 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020921 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1070850805 Total MP2 energy: -460.3112152370 Total CC2 energy: -460.3118030855 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4766699 | 12.97085 | 104616.954 | 97.01 | | ^1A1 | 2 | 0.6097958 | 16.59339 | 133834.703 | 97.82 | | ^1A1 | 3 | 0.6313702 | 17.18046 | 138569.748 | 97.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3871309 | 10.53437 | 84965.405 | 99.36 | | ^3A1 | 2 | 0.5592492 | 15.21795 | 122741.016 | 99.50 | | ^3A1 | 3 | 0.5734864 | 15.60536 | 125865.721 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3053136 | 8.30801 | 67008.592 | 96.84 | | ^1B1 | 2 | 0.4761426 | 12.95650 | 104501.224 | 96.94 | | ^1B1 | 3 | 0.5633726 | 15.33015 | 123646.000 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2819033 | 7.67098 | 61870.622 | 99.14 | | ^3B1 | 2 | 0.4505471 | 12.26001 | 98883.661 | 99.13 | | ^3B1 | 3 | 0.5474210 | 14.89608 | 120145.017 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3053136 | 8.30801 | 67008.592 | 96.84 | | ^1B2 | 2 | 0.4761426 | 12.95650 | 104501.224 | 96.94 | | ^1B2 | 3 | 0.5633726 | 15.33015 | 123646.000 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2819033 | 7.67098 | 61870.622 | 99.14 | | ^3B2 | 2 | 0.4505471 | 12.26001 | 98883.661 | 99.13 | | ^3B2 | 3 | 0.5474210 | 14.89608 | 120145.017 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6097960 | 16.59339 | 133834.750 | 97.41 | | ^1A2 | 2 | 0.6122208 | 16.65938 | 134366.933 | 97.54 | | ^1A2 | 3 | 0.6486412 | 17.65042 | 142360.276 | 97.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5894176 | 16.03887 | 129362.215 | 99.33 | | ^3A2 | 2 | 0.6140226 | 16.70841 | 134762.384 | 99.22 | | ^3A2 | 3 | 0.6197974 | 16.86554 | 136029.803 | 99.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8351331668 2 ^1A1 -459.7020073047 3 ^1A1 -459.6804328510 1 ^3A1 -459.9246722133 2 ^3A1 -459.7525538614 3 ^3A1 -459.7383166579 1 ^1B1 -460.0064894725 2 ^1B1 -459.8356604725 3 ^1B1 -459.7484304509 1 ^3B1 -460.0298997890 2 ^3B1 -459.8612559705 3 ^3B1 -459.7643821042 1 ^1B2 -460.0064894725 2 ^1B2 -459.8356604725 3 ^1B2 -459.7484304509 1 ^3B2 -460.0298997890 2 ^3B2 -459.8612559705 3 ^3B2 -459.7643821042 1 ^1A2 -459.7020070889 2 ^1A2 -459.6995822845 3 ^1A2 -459.6631619349 1 ^3A2 -459.7223854613 2 ^3A2 -459.6977804780 3 ^3A2 -459.6920056949 Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3118030855 Total CCSD energy: -460.3312135626 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4728964 | 12.86817 | 103788.757 | 95.56 | | ^1A1 | 2 | 0.6043102 | 16.44412 | 132630.751 | 96.57 | | ^1A1 | 3 | 0.6251842 | 17.01213 | 137212.081 | 95.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3838864 | 10.44608 | 84253.332 | 99.10 | | ^3A1 | 2 | 0.5572215 | 15.16277 | 122295.990 | 99.31 | | ^3A1 | 3 | 0.5701765 | 15.51529 | 125139.286 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3015195 | 8.20476 | 66175.871 | 95.30 | | ^1B1 | 2 | 0.4723499 | 12.85330 | 103668.825 | 95.69 | | ^1B1 | 3 | 0.5583537 | 15.19358 | 122544.461 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2793633 | 7.60186 | 61313.165 | 98.84 | | ^3B1 | 2 | 0.4480015 | 12.19074 | 98324.966 | 98.90 | | ^3B1 | 3 | 0.5435523 | 14.79081 | 119295.935 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3015195 | 8.20476 | 66175.871 | 95.30 | | ^1B2 | 2 | 0.4723499 | 12.85330 | 103668.825 | 95.69 | | ^1B2 | 3 | 0.5583537 | 15.19358 | 122544.461 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2793633 | 7.60186 | 61313.165 | 98.84 | | ^3B2 | 2 | 0.4480015 | 12.19074 | 98324.966 | 98.90 | | ^3B2 | 3 | 0.5435523 | 14.79081 | 119295.935 | 98.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6043101 | 16.44412 | 132630.746 | 95.95 | | ^1A2 | 2 | 0.6062975 | 16.49819 | 133066.922 | 96.13 | | ^1A2 | 3 | 0.6410688 | 17.44437 | 140698.347 | 96.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5857543 | 15.93919 | 128558.211 | 99.06 | | ^3A2 | 2 | 0.6074192 | 16.52872 | 133313.111 | 98.81 | | ^3A2 | 3 | 0.6152137 | 16.74082 | 135023.803 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8583171843 2 ^1A1 -459.7269033914 3 ^1A1 -459.7060293171 1 ^3A1 -459.9473271314 2 ^3A1 -459.7739920292 3 ^3A1 -459.7610370186 1 ^1B1 -460.0296941062 2 ^1B1 -459.8588636369 3 ^1B1 -459.7728599105 1 ^3B1 -460.0518502260 2 ^3B1 -459.8832120478 3 ^3B1 -459.7876612840 1 ^1B2 -460.0296941062 2 ^1B2 -459.8588636369 3 ^1B2 -459.7728599105 1 ^3B2 -460.0518502260 2 ^3B2 -459.8832120478 3 ^3B2 -459.7876612840 1 ^1A2 -459.7269034138 2 ^1A2 -459.7249160471 3 ^1A2 -459.6901447168 1 ^3A2 -459.7454592488 2 ^3A2 -459.7237943309 3 ^3A2 -459.7159998436 Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3312135626 Total CC3 energy: -460.3391009232 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4705347 | 12.80390 | 103270.431 | 94.75 | | ^1A1 | 2 | 0.6023906 | 16.39188 | 132209.458 | 95.98 | | ^1A1 | 3 | 0.6233681 | 16.96271 | 136813.475 | 94.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3835208 | 10.43613 | 84173.089 | 98.97 | | ^3A1 | 2 | 0.5563788 | 15.13984 | 122111.037 | 99.21 | | ^3A1 | 3 | 0.5691859 | 15.48834 | 124921.872 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2988667 | 8.13258 | 65593.653 | 94.49 | | ^1B1 | 2 | 0.4703832 | 12.79978 | 103237.183 | 94.94 | | ^1B1 | 3 | 0.5560125 | 15.12987 | 122030.646 | 95.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2776332 | 7.55478 | 60933.436 | 98.64 | | ^3B1 | 2 | 0.4466880 | 12.15500 | 98036.688 | 98.68 | | ^3B1 | 3 | 0.5416268 | 14.73841 | 118873.331 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2988667 | 8.13258 | 65593.653 | 94.49 | | ^1B2 | 2 | 0.4703832 | 12.79978 | 103237.183 | 94.94 | | ^1B2 | 3 | 0.5560125 | 15.12987 | 122030.646 | 95.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2776332 | 7.55478 | 60933.436 | 98.64 | | ^3B2 | 2 | 0.4466880 | 12.15500 | 98036.688 | 98.68 | | ^3B2 | 3 | 0.5416268 | 14.73841 | 118873.331 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6023884 | 16.39182 | 132208.964 | 95.26 | | ^1A2 | 2 | 0.6044958 | 16.44917 | 132671.496 | 95.53 | | ^1A2 | 3 | 0.6401061 | 17.41817 | 140487.040 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5842842 | 15.89918 | 128235.558 | 98.91 | | ^3A2 | 2 | 0.6058376 | 16.48568 | 132965.972 | 98.56 | | ^3A2 | 3 | 0.6146434 | 16.72530 | 134898.625 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8685662143 2 ^1A1 -459.7367103012 3 ^1A1 -459.7157328602 1 ^3A1 -459.9555801063 2 ^3A1 -459.7827220948 3 ^3A1 -459.7699149904 1 ^1B1 -460.0402342452 2 ^1B1 -459.8687177048 3 ^1B1 -459.7830883854 1 ^3B1 -460.0614677565 2 ^3B1 -459.8924129013 3 ^3B1 -459.7974741703 1 ^1B2 -460.0402342452 2 ^1B2 -459.8687177048 3 ^1B2 -459.7830883854 1 ^3B2 -460.0614677565 2 ^3B2 -459.8924129013 3 ^3B2 -459.7974741703 1 ^1A2 -459.7367125546 2 ^1A2 -459.7346051015 3 ^1A2 -459.6989948646 1 ^3A2 -459.7548167244 2 ^3A2 -459.7332633722 3 ^3A2 -459.7244575578 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 880.852 243.792 Date and time (Linux) : Thu Jan 16 08:39:05 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 41 seconds Total wall time used in DALTON: 4 minutes 4 seconds Date and time (Linux) : Thu Jan 16 08:39:05 2020 Host name : nazare094.cluster