************************************************************************ *************** 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 08:30:31 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 1.700 ******************************************************************* *********** 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 0.04762259 Isotope 1 1 : 0.00000000 0.00000000 -1.65237741 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 -1.6523774124 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.792767 0.000000 1.000000 0.000000 IC 0.792767 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 637487.44 MHz ( 21.264292 cm-1) @ Nuclear repulsion energy : 10.000000000000 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 -0.84279342 -2.14216707 -7.14550021 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 0.23 seconds Total CPU time used in HERMIT: 0.27 seconds Total wall time used in HERMIT: 0.10 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 -104.884703 -10.702401 -8.074881 -2.594948 -0.673588 -0.256542 -0.222224 -0.052232 -0.014629 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 08:30:31 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 -459.704656844 1.98D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001429 @ MULPOP H 0.28; Cl -0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.908703753 4.15D-01 -2.04D-01 5 2 2 0 Virial theorem: -V/T = 1.996124 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.920091281 1.06D-01 -1.14D-02 5 2 2 0 Virial theorem: -V/T = 1.997421 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.921204005 2.20D-02 -1.11D-03 5 2 2 0 Virial theorem: -V/T = 1.997174 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -459.921271683 2.46D-03 -6.77D-05 5 2 2 0 Virial theorem: -V/T = 1.997177 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -459.921272538 2.55D-04 -8.55D-07 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -459.921272546 2.60D-05 -7.92D-09 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -459.921272546 7.28D-06 -8.74D-11 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -459.921272546 2.08D-06 -7.39D-12 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 10 -459.921272546 3.83D-07 -5.12D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.921272545756 3.83D-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 -104.81723892 -10.56372162 -8.03495243 -1.22537018 -0.69388453 0.15548410 0.32093901 0.40785625 0.64544268 0.65013577 1.02130332 1.46314140 1.56894315 1.88673791 2.22413985 2.34719293 2.50312376 2.89750833 3.77933480 3.90943886 4.20931326 4.60745645 5.43007951 6.87455917 8.77004439 2 B1 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566 1.72777845 2.15943382 2.39878666 2.74334506 4.04716177 4.38622786 5.21677728 3 B2 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566 1.72777845 2.15943382 2.39878666 2.74334506 4.04716177 4.38622786 5.21677728 4 A2 0.65013577 2.22413985 2.34719293 3.90943886 E(LUMO) : 0.15548410 au (symmetry 1) - E(HOMO) : -0.48677080 au (symmetry 3) ------------------------------------------ gap : 0.64225490 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.106 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.921272545756 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -469.921272545756 @ Final gradient norm: 0.000000382506 Date and time (Linux) : Thu Jan 16 08:30:31 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 0.0031 0.0115 -0.7629 0.7148 0.2246 0.0976 2 H :s -0.0001 -0.0028 -0.0042 0.2935 -0.1500 0.2455 2.2195 3 H :s 0.0000 -0.0001 -0.0035 0.2807 -0.2507 3.0122 0.6843 4 H :pz -0.0000 0.0003 0.0021 -0.0259 0.0152 0.0018 0.0272 5 H :pz -0.0001 -0.0004 0.0014 0.0014 -0.0067 0.3255 0.2585 6 H :dxx -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579 7 H :dyy -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579 8 H :dzz -0.0000 0.0001 0.0009 -0.0047 -0.0007 0.0406 -0.0469 9 Cl :s -1.0000 -0.0008 -0.0003 0.0028 -0.0007 0.0086 -0.0107 10 Cl :s 0.0002 0.9947 -0.0071 0.0311 -0.0108 0.0344 -0.0742 11 Cl :s 0.0007 -0.0080 0.0019 -0.8248 -0.4158 -0.2142 -0.2652 12 Cl :s 0.0000 0.0066 0.0007 -0.0131 0.0149 0.2625 0.0066 13 Cl :s -0.0003 -0.0055 -0.0026 0.0903 -0.2091 -3.6419 -1.8679 14 Cl :pz -0.0000 -0.0072 -1.0064 -0.0300 0.0530 -0.0320 -0.0908 15 Cl :pz -0.0003 -0.0065 -0.0268 0.2148 -0.6974 0.0552 -0.3878 16 Cl :pz 0.0000 0.0015 0.0103 0.0106 -0.0499 0.1398 0.2088 17 Cl :pz 0.0001 0.0030 0.0126 -0.0632 0.0847 1.1858 2.0697 18 Cl :dxx -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445 19 Cl :dyy -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445 20 Cl :dzz -0.0001 0.0014 -0.0003 -0.0232 0.0338 0.0213 0.0780 21 Cl :dxx -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166 22 Cl :dyy -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166 23 Cl :dzz -0.0000 0.0024 0.0002 -0.0217 0.0331 0.1348 -0.0449 24 Cl :fxxz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508 25 Cl :fyyz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508 26 Cl :fzzz 0.0000 0.0002 0.0020 0.0013 -0.0062 0.0395 0.0589 Orbital 8 9 10 11 12 13 14 1 H :s -0.0324 0.3314 -0.0000 -1.1049 0.7473 -3.7601 2.7763 2 H :s -1.0577 1.9401 -0.0000 4.7014 3.0313 4.9034 0.3392 3 H :s -1.5002 3.5052 0.0000 0.2420 -1.6824 1.5857 1.0310 4 H :pz 0.0099 0.0816 -0.0000 0.0358 0.0238 0.1198 -0.0349 5 H :pz -0.1963 1.2909 -0.0000 -0.4284 1.1303 1.3287 1.6981 6 H :dxx 0.0167 0.0210 0.0020 -0.0781 0.0415 -0.2880 0.1477 7 H :dyy 0.0167 0.0210 -0.0020 -0.0781 0.0415 -0.2880 0.1477 8 H :dzz 0.0236 0.0804 -0.0000 -0.1664 0.0880 -0.1443 0.2123 9 Cl :s -0.0201 -0.0027 0.0000 -0.0235 0.0590 -0.0667 -0.1307 10 Cl :s -0.0424 -0.0708 0.0000 -0.1858 0.7506 -0.4203 -1.0355 11 Cl :s -0.2446 0.1570 0.0000 -0.4926 2.6579 -0.7846 -2.7307 12 Cl :s -1.3944 1.1181 -0.0000 0.2983 -3.3529 -0.2862 0.9025 13 Cl :s 7.6476 -9.5096 -0.0000 -2.2112 8.3622 -0.5768 -5.2919 14 Cl :pz -0.8578 -0.1288 -0.0000 0.7381 0.6051 -1.8957 -1.7617 15 Cl :pz -3.3705 -0.9375 -0.0000 2.7330 2.5036 -6.0984 -5.1940 16 Cl :pz 1.1683 0.4711 0.0000 -1.0313 -0.3840 3.2107 3.2814 17 Cl :pz 1.0051 2.9707 0.0000 0.2488 -1.1072 3.0645 3.5341 18 Cl :dxx -0.1985 0.2004 -0.0818 0.0901 -0.5741 0.0395 0.0643 19 Cl :dyy -0.1985 0.2004 0.0818 0.0901 -0.5741 0.0395 0.0643 20 Cl :dzz -0.2682 0.0594 -0.0000 -0.0211 -0.5149 -0.2957 0.2950 21 Cl :dxx -1.0250 1.1393 -0.4474 0.4823 -2.2762 -0.2166 1.1250 22 Cl :dyy -1.0250 1.1393 0.4474 0.4823 -2.2762 -0.2166 1.1250 23 Cl :dzz -1.0253 0.3415 0.0000 -0.7448 -3.0278 0.3719 0.2399 24 Cl :fxxz 0.1137 0.0901 0.0070 -0.0852 0.0708 0.3260 0.5260 25 Cl :fyyz 0.1137 0.0901 -0.0070 -0.0852 0.0708 0.3260 0.5260 26 Cl :fzzz 0.1069 0.1460 0.0000 -0.0284 0.0863 0.4645 0.4472 Orbital 15 6 H :dxx 0.0382 7 H :dyy -0.0382 18 Cl :dxx 0.6086 19 Cl :dyy -0.6086 21 Cl :dxx -0.4397 22 Cl :dyy 0.4397 24 Cl :fxxz -0.0458 25 Cl :fyyz 0.0458 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884 2 H :px -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214 3 H :dxz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318 4 Cl :px 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547 5 Cl :px 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641 6 Cl :px -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542 7 Cl :px -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008 8 Cl :dxz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200 9 Cl :dxz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048 10 Cl :fxxx -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 11 Cl :fxyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 12 Cl :fxzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830 Orbital 8 9 10 11 12 1 H :px 0.0000 0.0070 0.9511 -0.5037 1.2070 2 H :px -0.0000 -1.7100 -1.1426 0.4546 1.3705 3 H :dxz -0.0000 -0.3164 -0.8064 0.1318 1.7329 4 Cl :px 0.0000 0.8459 -0.7839 -2.9740 -0.2006 5 Cl :px 0.0000 2.7531 -3.3747 -12.1888 -0.9973 6 Cl :px -0.0000 -1.1258 1.1783 3.7440 -0.2709 7 Cl :px -0.0000 -0.7793 1.5673 4.8343 0.2095 8 Cl :dxz -0.0000 0.2883 -0.1065 -0.1011 1.1294 9 Cl :dxz 0.0000 -1.3057 -0.3783 0.1662 0.8866 10 Cl :fxxx -0.2041 -0.2668 0.3841 1.0130 0.0888 11 Cl :fxyy 0.6124 -0.2668 0.3841 1.0130 0.0888 12 Cl :fxzz -0.0000 0.7750 0.2635 1.0970 -0.8471 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884 2 H :py -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214 3 H :dyz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318 4 Cl :py 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547 5 Cl :py 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641 6 Cl :py -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542 7 Cl :py -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008 8 Cl :dyz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200 9 Cl :dyz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048 10 Cl :fxxy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 11 Cl :fyyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 12 Cl :fyzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0070 0.9511 -0.5037 1.2070 2 H :py 0.0000 -1.7100 -1.1426 0.4546 1.3705 3 H :dyz 0.0000 -0.3164 -0.8064 0.1318 1.7329 4 Cl :py 0.0000 0.8459 -0.7839 -2.9740 -0.2006 5 Cl :py 0.0000 2.7531 -3.3747 -12.1888 -0.9973 6 Cl :py -0.0000 -1.1258 1.1783 3.7440 -0.2709 7 Cl :py -0.0000 -0.7793 1.5673 4.8343 0.2095 8 Cl :dyz 0.0000 0.2883 -0.1065 -0.1011 1.1294 9 Cl :dyz 0.0000 -1.3057 -0.3783 0.1662 0.8866 10 Cl :fxxy 0.6124 -0.2668 0.3841 1.0130 0.0888 11 Cl :fyyy -0.2041 -0.2668 0.3841 1.0130 0.0888 12 Cl :fyzz -0.0000 0.7750 0.2635 1.0970 -0.8471 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0039 -0.0764 -0.1403 1.1869 2 Cl :dxy 0.1636 -1.2171 0.1792 -0.1541 3 Cl :dxy 0.8947 0.8793 -0.0741 -0.2288 4 Cl :fxyz -0.0139 0.0916 0.9181 0.6818 Total CPU time used in SIRIUS : 0.14 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:30:31 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 -104.8172 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5637 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0350 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0253 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0253 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 : -460.1243212964862437 Iter. 1: Coupled cluster CC2 energy : -460.1243054738785645 Iter. 2: Coupled cluster CC2 energy : -460.1247426018242095 Iter. 3: Coupled cluster CC2 energy : -460.1247869407864641 Iter. 4: Coupled cluster CC2 energy : -460.1247823112037167 Iter. 5: Coupled cluster CC2 energy : -460.1247823217128712 Iter. 6: Coupled cluster CC2 energy : -460.1247824288886932 Iter. 7: Coupled cluster CC2 energy : -460.1247824180608177 Iter. 8: Coupled cluster CC2 energy : -460.1247824183119519 CC2 energy converged to within 0.10D-07 is -460.124782418312 Final 2-norm of the CC vector function: 3.46170877D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9212725458 Total MP2 energy: -460.1243212965 Total CC2 energy: -460.1247824183 +--------------------------------------------+ ! 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 0.5717965789 15.5593763995 2 0.6173770846 16.7996850520 3 0.6596567467 17.9501731824 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.552985839371729 @@ 1 2 -459.507405333693725 @@ 1 3 -459.465125671567364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3602 % Double Excitation Contribution : 3.6398 % ||T1||/||T2|| : 5.1453 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 | | 0.965912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064465 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.040772 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.058212 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.040346 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.040772 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.058212 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.040346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution : 2.0129 % ||T1||/||T2|| : 6.9770 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 | | -0.697297 | | 3 3 | 1 1 | 53 | | 0.697297 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042168 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2619 % Double Excitation Contribution : 2.7381 % ||T1||/||T2|| : 5.9600 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 | | -0.744992 | | 2 2 | 1 1 | 43 | | 0.341578 | | 2 2 | 2 1 | 44 | | 0.279886 | | 3 3 | 1 1 | 53 | | 0.341578 | | 3 3 | 2 1 | 54 | | 0.279886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.034516 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.033416 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.033416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033094 -------------------------- 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 0.5462894405 14.8652918547 2 0.5748043032 15.6412207396 3 0.5884484126 16.0124958429 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.578492977833776 @@ 1 2 -459.549978115123338 @@ 1 3 -459.536334005716355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1897 % Double Excitation Contribution (+/-): 0.2235 % / 0.5868 % ||T1||/||T2|| : 11.0641 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 | | 0.798623 | | 1 1 | 2 2 | 23 | | 0.322750 | | 1 1 | 4 2 | 25 | | -0.202507 | | 2 2 | 1 1 | 43 | | 0.289611 | | 3 3 | 1 1 | 53 | | 0.289611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.019768 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022779 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3433 % Double Excitation Contribution (+/-): 0.2271 % / 0.4297 % ||T1||/||T2|| : 12.2991 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 | | -0.422310 | | 2 2 | 1 1 | 43 | | 0.622106 | | 3 3 | 1 1 | 53 | | 0.622106 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.022545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4464 % Double Excitation Contribution (+/-): 0.1468 % / 0.4068 % ||T1||/||T2|| : 13.4027 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 | | 0.286420 | | 1 1 | 2 2 | 23 | | -0.367275 | | 1 1 | 3 2 | 24 | | 0.267988 | | 2 2 | 2 1 | 44 | | -0.574690 | | 3 3 | 2 1 | 54 | | -0.574690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.003611 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.004978 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004688 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.004694 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003056 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.004230 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003042 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.003573 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.003158 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.009395 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.004877 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.007974 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004024 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.004872 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004345 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.003869 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.003502 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006444 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.010653 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004545 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005405 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005389 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004491 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.006455 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.011015 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (+) 968 | -0.003064 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007535 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004086 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.007783 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.003361 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.007337 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005045 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.005790 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003305 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003934 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003935 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004979 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.003482 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003112 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003989 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004124 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003756 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.003643 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005571 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003383 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.003076 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004345 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.003869 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.003502 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006444 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.010653 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004545 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005405 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005389 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004491 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.006455 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.011015 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (+) 1453 | -0.003064 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007535 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004086 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.007783 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.003361 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.007337 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005045 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.005790 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003305 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003934 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003935 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004979 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.003482 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003112 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003989 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004124 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003756 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.003643 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005571 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003383 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.003076 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007673 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.004845 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005438 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | 0.003586 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005438 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006619 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | 0.003164 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003757 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006619 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | -0.003164 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | 0.003586 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003757 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007673 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003759 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004263 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003292 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003573 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.006638 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003173 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.010973 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004147 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.005241 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004273 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.006301 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004491 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.010973 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.005241 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006301 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.003027 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.003203 | | 1 1 2 2 | 11 5 1 1 | 31 25 | (-) 2443 | 0.002989 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.003027 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.003203 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008420 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008420 | | 4 4 3 3 | 3 1 1 1 | 44 42 | (-) 2941 | 0.002989 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003759 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004263 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003292 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003573 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004491 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.010973 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.005241 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006301 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.006638 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003173 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.010973 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004147 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.005241 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004273 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.006301 | | 4 4 2 2 | 3 1 1 1 | 23 21 | (-) 3262 | 0.002989 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.003027 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.003203 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.003027 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.003203 | | 1 1 3 3 | 11 5 1 1 | 35 29 | (-) 3612 | 0.002989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002976 ******************************************************************************* -------------------------- 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 0.3880531562 10.5594635271 2 0.4874773891 13.2649345283 3 0.5887900223 16.0217915160 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.736729262117080 @@ 2 2 -459.637305029219476 @@ 2 3 -459.535992396004985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1942 % Double Excitation Contribution : 2.8058 % ||T1||/||T2|| : 5.8857 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 | | 0.973936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.039647 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.071438 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.056176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7576 % Double Excitation Contribution : 2.2424 % ||T1||/||T2|| : 6.6027 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 | | 0.923539 | | 1 2 | 3 1 | 23 | | -0.274496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.032291 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.045291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2730 % Double Excitation Contribution : 2.7270 % ||T1||/||T2|| : 5.9725 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 | | 0.293080 | | 1 2 | 3 1 | 23 | | 0.931584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.063725 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.034395 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.042906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033027 ******************************************************************************* -------------------------- 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 0.3756800097 10.2227730830 2 0.4448110958 12.1039256293 3 0.5728556721 15.5881957897 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.749102408646309 @@ 2 2 -459.679971322487518 @@ 2 3 -459.551926746238109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1491 % Double Excitation Contribution (+/-): 0.2341 % / 0.6168 % ||T1||/||T2|| : 10.7949 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 | | 0.965736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | -0.019007 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.030972 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022578 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.027154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4604 % Double Excitation Contribution (+/-): 0.1273 % / 0.4124 % ||T1||/||T2|| : 13.5763 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 | | 0.884528 | | 1 2 | 3 1 | 23 | | -0.370487 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.017044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2352 % Double Excitation Contribution (+/-): 0.1953 % / 0.5695 % ||T1||/||T2|| : 11.3911 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 | | 0.380466 | | 1 2 | 3 1 | 23 | | 0.907280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.021325 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017598 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.021016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017490 ******************************************************************************* -------------------------- 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 0.3880531562 10.5594635271 2 0.4874773891 13.2649345283 3 0.5887900223 16.0217915160 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.736729262117080 @@ 3 2 -459.637305029219476 @@ 3 3 -459.535992396004929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1942 % Double Excitation Contribution : 2.8058 % ||T1||/||T2|| : 5.8857 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 | | 0.973936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.056176 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.071438 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7576 % Double Excitation Contribution : 2.2424 % ||T1||/||T2|| : 6.6027 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 | | 0.923539 | | 1 3 | 3 1 | 27 | | -0.274496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.032291 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.045291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2730 % Double Excitation Contribution : 2.7270 % ||T1||/||T2|| : 5.9725 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 | | 0.293080 | | 1 3 | 3 1 | 27 | | 0.931584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.034395 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.042906 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.063725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033027 ******************************************************************************* -------------------------- 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 0.3756800097 10.2227730830 2 0.4448110958 12.1039256293 3 0.5728556721 15.5881957897 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.749102408646309 @@ 3 2 -459.679971322487518 @@ 3 3 -459.551926746238053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1491 % Double Excitation Contribution (+/-): 0.2341 % / 0.6168 % ||T1||/||T2|| : 10.7949 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 | | 0.965736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.027154 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.030972 | | 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | -0.019007 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4604 % Double Excitation Contribution (+/-): 0.1273 % / 0.4124 % ||T1||/||T2|| : 13.5763 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 | | 0.884528 | | 1 3 | 3 1 | 27 | | -0.370487 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.017044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2352 % Double Excitation Contribution (+/-): 0.1953 % / 0.5695 % ||T1||/||T2|| : 11.3911 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 | | 0.380466 | | 1 3 | 3 1 | 27 | | 0.907280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017598 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.021016 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.021325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6173771958 16.7996880767 2 0.6202137906 16.8768757486 3 0.6651137011 18.0986644647 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.507405222536988 @@ 4 2 -459.504568627701588 @@ 4 3 -459.459668717184456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5671 % Double Excitation Contribution : 2.4329 % ||T1||/||T2|| : 6.3327 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 | | 0.695798 | | 3 2 | 1 1 | 9 | | 0.695805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044814 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039338 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039337 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6921 % Double Excitation Contribution : 2.3079 % ||T1||/||T2|| : 6.5061 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 | | 0.694233 | | 3 2 | 1 1 | 9 | | -0.694232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036715 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036715 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036715 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9409 % Double Excitation Contribution : 2.0591 % ||T1||/||T2|| : 6.8967 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 | | 0.695379 | | 3 2 | 2 1 | 10 | | -0.695385 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008779 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.008779 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010661 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010660 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.012437 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.006427 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.010127 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010938 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.008676 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.027909 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.006312 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.007015 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.027908 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.007015 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.018004 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015599 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.018003 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.015599 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.027908 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.018003 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.007015 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.015599 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.012437 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010938 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.006427 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.008676 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.010127 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.027908 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.018003 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.006312 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.007015 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015599 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.006034 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.008739 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.006034 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.008739 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.005835 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012975 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007244 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007244 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.006034 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.006034 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.008739 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.008739 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.005835 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.012975 | | 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | -0.007244 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.005835 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.005835 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.012975 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012974 | | 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | 0.007244 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.009006 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.010477 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010275 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.015412 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.009006 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.011614 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019298 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008600 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006314 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.015412 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.010991 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.015029 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011275 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012280 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.005881 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009392 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.006900 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012280 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006859 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.015412 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.010991 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.009006 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008837 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.010991 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.007370 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007157 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.006529 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012280 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010711 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010082 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013254 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012280 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.006505 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.006811 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010595 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.010478 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008837 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010275 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.015412 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.007370 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.009006 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011275 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012280 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007157 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010711 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010082 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.011613 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013254 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009391 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.006528 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.005881 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.006900 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008600 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.010991 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012280 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.015028 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019298 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006314 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006859 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012280 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012280 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.006505 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.006811 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.005740 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5979311567 16.2705344367 2 0.6220038779 16.9255865019 3 0.6326440530 17.2151203956 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.526851261588320 @@ 4 2 -459.502778540402517 @@ 4 3 -459.492138365265419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3732 % Double Excitation Contribution (+/-): 0.1556 % / 0.4712 % ||T1||/||T2|| : 12.5912 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 | | 0.696961 | | 3 2 | 1 1 | 9 | | 0.696962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016828 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2738 % Double Excitation Contribution (+/-): 0.1571 % / 0.5691 % ||T1||/||T2|| : 11.6920 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 | | -0.700842 | | 3 2 | 1 1 | 9 | | 0.700842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021353 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5339 % Double Excitation Contribution (+/-): 0.1048 % / 0.3613 % ||T1||/||T2|| : 14.6133 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 | | 0.694635 | | 3 2 | 2 1 | 10 | | 0.694639 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004374 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004374 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005303 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002790 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005302 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002790 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005375 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.003316 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.006798 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.002871 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004671 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.012849 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003354 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004545 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003077 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.004681 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003434 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003759 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.007519 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.007011 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004671 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.012849 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003759 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.007519 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003354 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.007012 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005375 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.003316 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.006797 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004545 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003077 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.002871 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.004681 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003434 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.003841 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003002 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.005262 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.004619 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004401 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.002891 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (+) 1554 | -0.003005 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.003226 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004783 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003477 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004654 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003477 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003002 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.004619 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.002956 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | -0.006356 | | 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | 0.003606 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004654 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.002956 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | 0.006141 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | -0.006356 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.003226 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | -0.003606 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004783 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003306 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.005025 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.005902 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.007599 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003124 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004461 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002846 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003570 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005586 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007814 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003547 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004787 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004539 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008420 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003765 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004157 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002803 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004705 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003445 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003110 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004539 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002921 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004297 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.003859 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005606 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.002833 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (+) 2609 | -0.003123 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.005397 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003699 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.003279 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.003063 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005503 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006087 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004197 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005134 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003667 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004791 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006037 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003155 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003364 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004148 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003306 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004297 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.005024 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.005902 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007599 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003699 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.003279 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003124 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004461 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003765 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004157 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004197 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005134 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003666 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004791 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003569 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005586 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006037 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002921 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004705 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004787 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.003063 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002803 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003445 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003547 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.003859 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005606 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.002833 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (+) 3229 | 0.003123 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.005397 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006087 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008420 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005503 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007814 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003110 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003155 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003364 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002846 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.002731 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 : -460.1247824183119519 Iter. 1: Coupled cluster CCSD energy : -460.1402217831225130 Iter. 2: Coupled cluster CCSD energy : -460.1440972241548479 Iter. 3: Coupled cluster CCSD energy : -460.1440803710884779 Iter. 4: Coupled cluster CCSD energy : -460.1440726322903174 Iter. 5: Coupled cluster CCSD energy : -460.1440715448844117 Iter. 6: Coupled cluster CCSD energy : -460.1440720762778938 Iter. 7: Coupled cluster CCSD energy : -460.1440723490756568 Iter. 8: Coupled cluster CCSD energy : -460.1440723163494226 Iter. 9: Coupled cluster CCSD energy : -460.1440723164958513 CCSD energy converged to within 0.10D-07 is -460.144072316496 Final 2-norm of the CC vector function: 2.80266490D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1247824183 Total CCSD energy: -460.1440723165 +--------------------------------------------+ ! 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 0.5654611987 15.3869819326 2 0.6122885436 16.6612188062 3 0.6512889277 17.7224732443 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.578611117835408 @@ 1 2 -459.531783772935910 @@ 1 3 -459.492783388759960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6846 % Double Excitation Contribution : 5.3154 % ||T1||/||T2|| : 4.2206 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 | | 0.957274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.073031 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.059124 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.051890 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.059124 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.051890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8396 % Double Excitation Contribution : 3.1604 % ||T1||/||T2|| : 5.5355 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 | | -0.693288 | | 3 3 | 1 1 | 53 | | 0.693288 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052975 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2802 % Double Excitation Contribution : 4.7198 % ||T1||/||T2|| : 4.4930 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 | | -0.749838 | | 2 2 | 1 1 | 43 | | 0.316305 | | 2 2 | 2 1 | 44 | | 0.280673 | | 3 3 | 1 1 | 53 | | 0.316305 | | 3 3 | 2 1 | 54 | | 0.280673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043450 -------------------------- 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 0.5417208757 14.7409748838 2 0.5719559299 15.5637125594 3 0.5845076588 15.9052624779 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.602351440774157 @@ 1 2 -459.572116386606183 @@ 1 3 -459.559564657672013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.2377 % / 0.9480 % ||T1||/||T2|| : 9.1289 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 | | 0.826739 | | 1 1 | 2 2 | 23 | | 0.320844 | | 1 1 | 4 2 | 25 | | -0.210307 | | 2 2 | 1 1 | 43 | | 0.244617 | | 3 3 | 1 1 | 53 | | 0.244617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.024020 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.024731 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.021896 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.024731 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.021896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.2588 % / 0.5967 % ||T1||/||T2|| : 10.7654 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 | | -0.373422 | | 2 2 | 1 1 | 43 | | 0.636372 | | 3 3 | 1 1 | 53 | | 0.636372 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1839 % Double Excitation Contribution (+/-): 0.1546 % / 0.6616 % ||T1||/||T2|| : 11.0241 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 | | 0.277874 | | 1 1 | 2 2 | 23 | | -0.402798 | | 1 1 | 3 2 | 24 | | 0.281752 | | 2 2 | 2 1 | 44 | | -0.555088 | | 3 3 | 2 1 | 54 | | -0.555088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.004062 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.004656 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004367 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.003728 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.003738 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006093 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.005872 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004190 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004056 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004280 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004287 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010686 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005856 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010120 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005123 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006010 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003690 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.003790 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.004417 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006254 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014274 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004410 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007529 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.007116 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004173 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.005674 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.012582 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009321 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004948 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.009521 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.010887 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005501 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.007943 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003651 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004476 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005007 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004163 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006077 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004365 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003840 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004282 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004870 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003874 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004397 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006005 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003642 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.003790 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.004417 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006254 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014274 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004410 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007529 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.007116 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004173 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.005674 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.012582 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009321 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004948 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.009521 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.010887 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005501 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.007943 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003651 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004476 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005007 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004163 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006077 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004365 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003840 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004282 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004870 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003874 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004397 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006005 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003642 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009988 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.006643 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005957 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005957 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006673 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003811 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006673 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003811 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009988 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003881 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004548 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004086 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004566 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009115 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003995 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.013627 | | 1 2 2 1 | 10 2 1 1 | 30 2 | (-) 2390 | 0.003646 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.006901 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007191 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004089 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005177 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007614 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004173 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.013627 | | 4 2 3 1 | 2 2 1 1 | 43 2 | (-) 2858 | -0.003646 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007191 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007614 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.003658 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004483 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006313 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004483 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006313 | | 4 1 3 2 | 1 5 1 1 | 42 25 | (+) 2839 | 0.003691 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008571 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008571 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003881 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004548 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004086 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004566 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004173 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.013627 | | 4 3 2 1 | 2 2 1 1 | 22 2 | (-) 3221 | -0.003646 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007191 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007614 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009115 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003995 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.013627 | | 1 3 3 1 | 10 2 1 1 | 34 2 | (-) 3551 | -0.003646 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.006901 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007191 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004089 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005177 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007614 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004483 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006313 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.003658 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004483 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.003614 ******************************************************************************* -------------------------- 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 0.3862222551 10.5096421728 2 0.4830626631 13.1448037242 3 0.5833876771 15.8747862236 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.757850061437750 @@ 2 2 -459.661009653353915 @@ 2 3 -459.560684639442854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3511 % Double Excitation Contribution : 3.6489 % ||T1||/||T2|| : 5.1386 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 | | 0.968769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.038789 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.079947 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196317 Printed all double excitations greater than 0.038204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5749 % Double Excitation Contribution : 3.4251 % ||T1||/||T2|| : 5.3100 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 | | 0.915403 | | 1 2 | 3 1 | 23 | | -0.277465 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.056987 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.039844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8938 % Double Excitation Contribution : 4.1062 % ||T1||/||T2|| : 4.8325 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 | | 0.295454 | | 1 2 | 3 1 | 23 | | 0.922817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.078841 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.041398 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.048111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040528 ******************************************************************************* -------------------------- 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 0.3740014597 10.1770974149 2 0.4419215495 12.0252970748 3 0.5687273189 15.4758575857 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.770070856798611 @@ 2 2 -459.702150766969908 @@ 2 3 -459.575344997580885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9598 % Double Excitation Contribution (+/-): 0.2224 % / 0.8178 % ||T1||/||T2|| : 9.7538 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 | | 0.963548 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.035033 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022035 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.1302 % / 0.6344 % ||T1||/||T2|| : 11.3924 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 | | 0.882156 | | 1 2 | 3 1 | 23 | | -0.373110 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9424 % Double Excitation Contribution (+/-): 0.1955 % / 0.8621 % ||T1||/||T2|| : 9.6721 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 | | 0.382061 | | 1 2 | 3 1 | 23 | | 0.904884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.026163 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.022509 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.024726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020568 ******************************************************************************* -------------------------- 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 0.3862222551 10.5096421728 2 0.4830626631 13.1448037242 3 0.5833876771 15.8747862236 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.757850061437750 @@ 3 2 -459.661009653353915 @@ 3 3 -459.560684639442854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3511 % Double Excitation Contribution : 3.6489 % ||T1||/||T2|| : 5.1386 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 | | 0.968769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057925 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.079947 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.038789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196317 Printed all double excitations greater than 0.038204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5749 % Double Excitation Contribution : 3.4251 % ||T1||/||T2|| : 5.3100 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 | | 0.915403 | | 1 3 | 3 1 | 27 | | -0.277465 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.039844 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.056987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8938 % Double Excitation Contribution : 4.1062 % ||T1||/||T2|| : 4.8325 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 | | 0.295454 | | 1 3 | 3 1 | 27 | | 0.922817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.041398 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.048111 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.078841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040528 ******************************************************************************* -------------------------- 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 0.3740014597 10.1770974149 2 0.4419215495 12.0252970748 3 0.5687273189 15.4758575857 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.770070856798611 @@ 3 2 -459.702150766969908 @@ 3 3 -459.575344997580885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9598 % Double Excitation Contribution (+/-): 0.2224 % / 0.8178 % ||T1||/||T2|| : 9.7538 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 | | 0.963548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028804 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.035033 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.1302 % / 0.6344 % ||T1||/||T2|| : 11.3924 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 | | 0.882156 | | 1 3 | 3 1 | 27 | | -0.373110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9424 % Double Excitation Contribution (+/-): 0.1955 % / 0.8621 % ||T1||/||T2|| : 9.6721 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 | | 0.382061 | | 1 3 | 3 1 | 27 | | 0.904884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.022509 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.024726 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020568 ******************************************************************************* -------------------------- 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 0.6122885608 16.6612192743 2 0.6148291711 16.7303527996 3 0.6577245913 17.8975965571 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.531783755732590 @@ 4 2 -459.529243145348289 @@ 4 3 -459.486347725235817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1795 % Double Excitation Contribution : 3.8205 % ||T1||/||T2|| : 5.0174 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 | | 0.690921 | | 3 2 | 1 1 | 9 | | 0.690921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057985 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047603 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047603 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3588 % Double Excitation Contribution : 3.6412 % ||T1||/||T2|| : 5.1442 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 | | 0.689134 | | 3 2 | 1 1 | 9 | | -0.689134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044820 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044820 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044820 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5279 % Double Excitation Contribution : 3.4721 % ||T1||/||T2|| : 5.2727 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 | | 0.690086 | | 3 2 | 2 1 | 10 | | -0.690086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009725 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009725 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010147 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010147 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.007581 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.007581 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.015989 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008227 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014163 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015140 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.010645 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.035258 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.008261 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009716 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.035258 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009716 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.024913 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007947 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019420 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.024913 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019420 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.035258 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.024913 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009716 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019420 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.015989 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015140 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008227 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.010645 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014163 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.035258 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.024913 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.008261 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007947 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009716 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019420 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.009546 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.013533 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.009546 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.013533 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007580 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015734 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.009546 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.009546 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.013533 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.013533 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007580 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015734 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007580 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007580 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015734 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015734 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007621 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012286 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016772 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.014456 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.023551 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007621 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012286 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013302 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021893 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008343 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.023551 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.018867 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023660 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.016526 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017851 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010163 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017851 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.023551 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007621 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.018867 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012287 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013734 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.018867 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010833 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010714 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017851 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.012317 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010659 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012702 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017851 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007479 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012023 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016772 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013734 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014456 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.023551 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010833 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012286 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.016526 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017851 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010714 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.012317 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010659 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013302 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012702 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010163 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007621 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008343 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.018867 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017851 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023660 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021893 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017851 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017851 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007479 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.007453 ******************************************************************************* -------------------------- 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 0.5947452977 16.1838428037 2 0.6160209583 16.7627829765 3 0.6285539660 17.1038234652 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.549327018761062 @@ 4 2 -459.528051358238486 @@ 4 3 -459.515518350508216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1195 % Double Excitation Contribution (+/-): 0.1511 % / 0.7294 % ||T1||/||T2|| : 10.6102 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 | | 0.695752 | | 3 2 | 1 1 | 9 | | 0.695752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020785 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8981 % Double Excitation Contribution (+/-): 0.1623 % / 0.9396 % ||T1||/||T2|| : 9.4737 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 | | -0.699904 | | 3 2 | 1 1 | 9 | | 0.699904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027487 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2798 % Double Excitation Contribution (+/-): 0.1108 % / 0.6093 % ||T1||/||T2|| : 11.7413 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 | | 0.693859 | | 3 2 | 2 1 | 10 | | 0.693859 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017675 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016972 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 : -460.1440723164958513 Iter. 1: Coupled cluster CC3 energy : -460.1509018336112149 Iter. 2: Coupled cluster CC3 energy : -460.1512889454412516 Iter. 3: Coupled cluster CC3 energy : -460.1513622631408111 Iter. 4: Coupled cluster CC3 energy : -460.1513640120007267 Iter. 5: Coupled cluster CC3 energy : -460.1513635383525411 Iter. 6: Coupled cluster CC3 energy : -460.1513636216665191 Iter. 7: Coupled cluster CC3 energy : -460.1513636491396824 Iter. 8: Coupled cluster CC3 energy : -460.1513636459105783 CC3 energy converged to within 0.10D-07 is -460.151363645911 Final 2-norm of the CC vector function: 2.90271739D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1440723165 Total CC3 energy: -460.1513636459 +--------------------------------------------+ ! 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= 0.651289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5628191534 15.3150882232 2 0.6103552189 16.6086103662 3 0.6495015613 17.6738365287 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.588544492535334 @@ 1 2 -459.541008427004385 @@ 1 3 -459.501862084638560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4544 % Double Excitation Contribution : 6.5456 % ||T1||/||T2|| : 3.7785 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 | | 0.951078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081399 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.069212 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.059086 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.069212 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.059086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193344 Printed all double excitations greater than 0.051169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3745 % Double Excitation Contribution : 3.6255 % ||T1||/||T2|| : 5.1558 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 | | -0.691756 | | 3 3 | 1 1 | 53 | | 0.691756 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056983 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4947 % Double Excitation Contribution : 5.5053 % ||T1||/||T2|| : 4.1430 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 | | -0.739387 | | 2 2 | 1 1 | 43 | | 0.331553 | | 2 2 | 2 1 | 44 | | 0.272646 | | 3 3 | 1 1 | 53 | | 0.331553 | | 3 3 | 2 1 | 54 | | 0.272646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046927 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= 0.649502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562820 15.315099 2 0.610356 16.608643 3 0.649503 17.673870 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.501860864439664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4544 % Double Excitation Contribution : 6.5456 % ||T1||/||T2|| : 3.7785 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 | | 0.951078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081399 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.069212 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.059086 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.069212 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.059086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193344 Printed all double excitations greater than 0.051169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3745 % Double Excitation Contribution : 3.6255 % ||T1||/||T2|| : 5.1558 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 | | -0.691756 | | 3 3 | 1 1 | 53 | | 0.691756 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056983 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4947 % Double Excitation Contribution : 5.5053 % ||T1||/||T2|| : 4.1430 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 | | -0.739387 | | 2 2 | 1 1 | 43 | | 0.331553 | | 2 2 | 2 1 | 44 | | 0.272646 | | 3 3 | 1 1 | 53 | | 0.331553 | | 3 3 | 2 1 | 54 | | 0.272646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046927 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= 0.610356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562862 15.316253 2 0.610404 16.609941 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.540959510517098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4751 % Double Excitation Contribution : 6.5249 % ||T1||/||T2|| : 3.7850 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 | | 0.951191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081261 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.069012 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.058972 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.069012 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.058972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193365 Printed all double excitations greater than 0.051088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3810 % Double Excitation Contribution : 3.6190 % ||T1||/||T2|| : 5.1606 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 | | -0.691780 | | 3 3 | 1 1 | 53 | | 0.691780 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056916 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562911 15.317582 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.588452853505032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5001 % Double Excitation Contribution : 6.4999 % ||T1||/||T2|| : 3.7927 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 | | 0.951319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081107 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.068800 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.058834 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.068800 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.058834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050990 -------------------------- 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= 0.584508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5402245943 14.7002589950 2 0.5709125858 15.5353217239 3 0.5838757812 15.8880682124 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.611139051617158 @@ 1 2 -459.580451060060966 @@ 1 3 -459.567487864736563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5455 % Double Excitation Contribution (+/-): 0.2929 % / 1.1616 % ||T1||/||T2|| : 8.2312 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 | | 0.833795 | | 1 1 | 2 2 | 23 | | 0.315985 | | 1 1 | 4 2 | 25 | | -0.209643 | | 2 2 | 1 1 | 43 | | 0.234928 | | 3 3 | 1 1 | 53 | | 0.234928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027110 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029070 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025043 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029070 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.3050 % / 0.6824 % ||T1||/||T2|| : 10.0137 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 | | -0.356829 | | 2 2 | 1 1 | 43 | | 0.641109 | | 3 3 | 1 1 | 53 | | 0.641109 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0745 % Double Excitation Contribution (+/-): 0.1732 % / 0.7523 % ||T1||/||T2|| : 10.3463 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 | | 0.267080 | | 1 1 | 2 2 | 23 | | -0.417395 | | 1 1 | 3 2 | 24 | | 0.286549 | | 2 2 | 2 1 | 44 | | -0.549465 | | 3 3 | 2 1 | 54 | | -0.549465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.004349 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.005051 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004509 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006711 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004025 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.006464 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004383 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004272 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004509 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004605 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011725 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006392 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011194 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005638 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006370 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003883 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.003881 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.004316 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006854 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015586 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004778 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.008159 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.007635 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004375 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.006493 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.014242 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010423 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005052 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010987 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.012085 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006014 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.008298 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003921 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004521 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005515 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004433 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006377 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004577 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003860 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004519 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.005070 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004149 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004763 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006371 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003993 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.003881 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.004316 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006854 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015586 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004778 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.008159 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.007635 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004375 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.006493 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.014242 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010423 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005052 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010987 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.012085 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006014 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.008298 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003921 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004521 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005515 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004433 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006377 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004577 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003860 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004519 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.005070 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004149 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004763 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006371 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003993 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010558 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.007541 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006501 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006501 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007041 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003850 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007041 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003850 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010558 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003987 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004664 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004081 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004724 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009791 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.004334 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014249 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.007739 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007524 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004302 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005257 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007622 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004375 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014249 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007524 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007622 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004294 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004892 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.007390 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004058 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004892 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007390 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004058 | | 4 1 3 2 | 1 5 1 1 | 42 25 | (+) 2839 | 0.004097 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008665 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008665 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003987 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004664 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004081 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004724 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004375 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014249 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007524 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007622 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009791 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.004334 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014249 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.007739 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007524 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004302 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005257 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007622 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004892 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007390 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004058 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004294 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004892 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.007390 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.003848 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= 0.583876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540224 14.700245 2 0.570912 15.535318 3 0.583876 15.888070 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 -459.567487785596427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5455 % Double Excitation Contribution (+/-): 0.2929 % / 1.1616 % ||T1||/||T2|| : 8.2311 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 | | 0.833801 | | 1 1 | 2 2 | 23 | | 0.315983 | | 1 1 | 4 2 | 25 | | -0.209644 | | 2 2 | 1 1 | 43 | | 0.234921 | | 3 3 | 1 1 | 53 | | 0.234921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027110 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029070 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025044 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029070 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.3050 % / 0.6824 % ||T1||/||T2|| : 10.0138 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 | | -0.356821 | | 2 2 | 1 1 | 43 | | 0.641111 | | 3 3 | 1 1 | 53 | | 0.641111 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0745 % Double Excitation Contribution (+/-): 0.1732 % / 0.7523 % ||T1||/||T2|| : 10.3464 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 | | 0.267073 | | 1 1 | 2 2 | 23 | | -0.417397 | | 1 1 | 3 2 | 24 | | 0.286549 | | 2 2 | 2 1 | 44 | | -0.549465 | | 3 3 | 2 1 | 54 | | -0.549465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.004349 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.005051 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004509 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006711 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004025 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.006464 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004383 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004272 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004509 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004605 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011725 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006391 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011194 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005638 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006370 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003883 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.003881 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.004316 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006854 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015586 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004778 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.008159 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.007635 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004375 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.006493 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.014242 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010423 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005052 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010987 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.012085 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006014 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.008299 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003921 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004521 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005515 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004433 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006377 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004577 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003860 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004519 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.005070 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004149 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004763 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006371 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003993 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.003881 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.004316 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006854 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015586 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004778 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.008159 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.007635 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004375 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.006493 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.014242 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010423 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005052 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010987 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.012085 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006014 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.008299 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003921 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004521 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005515 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004433 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006377 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004577 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003860 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004519 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.005070 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004149 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004763 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006371 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003993 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010558 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.007542 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006501 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006501 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007041 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003850 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007041 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003850 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010558 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003987 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004664 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004081 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004724 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009791 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.004334 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014249 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.007739 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007524 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004302 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005257 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007622 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004375 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014249 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007524 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007622 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004294 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004892 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.007390 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004058 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004892 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007390 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004058 | | 4 1 3 2 | 1 5 1 1 | 42 25 | (+) 2839 | 0.004097 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008665 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008665 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003987 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004664 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004081 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004724 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004375 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014249 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007524 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007622 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009791 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.004334 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014249 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.007739 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007524 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004302 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005257 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007622 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004892 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007390 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004058 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004294 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004892 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.007390 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.003848 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= 0.570912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540213 14.699953 2 0.570910 15.535248 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.580453775369335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5452 % Double Excitation Contribution (+/-): 0.2929 % / 1.1618 % ||T1||/||T2|| : 8.2304 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 | | 0.833892 | | 1 1 | 2 2 | 23 | | 0.315980 | | 1 1 | 4 2 | 25 | | -0.209658 | | 2 2 | 1 1 | 43 | | 0.234764 | | 3 3 | 1 1 | 53 | | 0.234764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027113 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029073 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025046 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029073 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0128 % Double Excitation Contribution (+/-): 0.3050 % / 0.6822 % ||T1||/||T2|| : 10.0149 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 | | -0.356622 | | 2 2 | 1 1 | 43 | | 0.641164 | | 3 3 | 1 1 | 53 | | 0.641164 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019871 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540252 14.701016 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.611111247801659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5490 % Double Excitation Contribution (+/-): 0.2920 % / 1.1590 % ||T1||/||T2|| : 8.2412 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 | | 0.833948 | | 1 1 | 2 2 | 23 | | 0.315953 | | 1 1 | 4 2 | 25 | | -0.209643 | | 2 2 | 1 1 | 43 | | 0.234740 | | 3 3 | 1 1 | 53 | | 0.234740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027069 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029005 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025006 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029005 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024092 ******************************************************************************* -------------------------- 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= 0.583388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3841385600 10.4529419451 2 0.4815353261 13.1032427703 3 0.5812238427 15.8159052965 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.767225085944801 @@ 2 2 -459.669828319767987 @@ 2 3 -459.570139803181291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7021 % Double Excitation Contribution : 4.2979 % ||T1||/||T2|| : 4.7188 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 | | 0.965394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044129 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088885 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.067244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 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 | | 0.914540 | | 1 2 | 3 1 | 23 | | -0.275392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039839 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061989 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.042432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2643 % Double Excitation Contribution : 4.7357 % ||T1||/||T2|| : 4.4851 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 | | 0.292938 | | 1 2 | 3 1 | 23 | | 0.920209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.085552 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.046009 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.054015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043523 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= 0.581224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384139 10.452964 2 0.481537 13.103297 3 0.581225 15.815943 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.570138405959938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7021 % Double Excitation Contribution : 4.2979 % ||T1||/||T2|| : 4.7188 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 | | 0.965394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044129 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088885 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.067244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 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 | | 0.914540 | | 1 2 | 3 1 | 23 | | -0.275390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039839 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061989 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.042432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2643 % Double Excitation Contribution : 4.7357 % ||T1||/||T2|| : 4.4851 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 | | 0.292934 | | 1 2 | 3 1 | 23 | | 0.920210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.085552 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.046009 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.054015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043523 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= 0.481537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384232 10.455492 2 0.481646 13.106259 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= 0.481646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384232 10.455491 2 0.481646 13.106257 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.669717559695641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7290 % Double Excitation Contribution : 4.2710 % ||T1||/||T2|| : 4.7343 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 | | 0.965541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043910 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088473 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.066815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2138 % Double Excitation Contribution : 3.7862 % ||T1||/||T2|| : 5.0410 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 | | 0.914617 | | 1 2 | 3 1 | 23 | | -0.275379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039655 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061802 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.042357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038916 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384320 10.457878 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.767043683372719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7527 % Double Excitation Contribution : 4.2473 % ||T1||/||T2|| : 4.7481 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 | | 0.965665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043720 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088110 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.066436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041218 ******************************************************************************* -------------------------- 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= 0.568727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3723678285 10.1326440493 2 0.4411477806 12.0042417511 3 0.5671057410 15.4317322050 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.778995817391433 @@ 2 2 -459.710215865316684 @@ 2 3 -459.584257904948288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.2733 % / 0.9634 % ||T1||/||T2|| : 8.9364 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 | | 0.963016 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039114 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026023 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.1474 % / 0.7044 % ||T1||/||T2|| : 10.7884 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 | | 0.883607 | | 1 2 | 3 1 | 23 | | -0.370446 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.2354 % / 1.0027 % ||T1||/||T2|| : 8.9311 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 | | 0.380296 | | 1 2 | 3 1 | 23 | | 0.904739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.028510 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024985 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022255 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= 0.567106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372367 10.132618 2 0.441148 12.004255 3 0.567105 15.431721 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.584258326811096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.2733 % / 0.9634 % ||T1||/||T2|| : 8.9364 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 | | 0.963017 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039114 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026023 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.1474 % / 0.7044 % ||T1||/||T2|| : 10.7884 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 | | 0.883609 | | 1 2 | 3 1 | 23 | | -0.370445 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.2354 % / 1.0027 % ||T1||/||T2|| : 8.9311 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 | | 0.380294 | | 1 2 | 3 1 | 23 | | 0.904740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.028510 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024985 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022255 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= 0.441148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372467 10.135356 2 0.441256 12.007176 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= 0.441256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372468 10.135358 2 0.441256 12.007176 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.710108046466019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.2707 % / 0.9560 % ||T1||/||T2|| : 8.9733 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 | | 0.963083 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.038880 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025786 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1515 % Double Excitation Contribution (+/-): 0.1467 % / 0.7018 % ||T1||/||T2|| : 10.8102 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 | | 0.883639 | | 1 2 | 3 1 | 23 | | -0.370436 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018422 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372521 10.136802 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.778843026361415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.2694 % / 0.9525 % ||T1||/||T2|| : 8.9909 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 | | 0.963115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.038776 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025685 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 ******************************************************************************* -------------------------- 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= 0.583388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3841385600 10.4529419451 2 0.4815353261 13.1032427703 3 0.5812238427 15.8159052965 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.767225085944801 @@ 3 2 -459.669828319767987 @@ 3 3 -459.570139803181291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7021 % Double Excitation Contribution : 4.2979 % ||T1||/||T2|| : 4.7188 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 | | 0.965394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.067244 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088885 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 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 | | 0.914540 | | 1 3 | 3 1 | 27 | | -0.275392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039839 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.042432 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2643 % Double Excitation Contribution : 4.7357 % ||T1||/||T2|| : 4.4851 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 | | 0.292938 | | 1 3 | 3 1 | 27 | | 0.920209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.046009 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.054015 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.085552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043523 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= 0.581224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384139 10.452964 2 0.481537 13.103297 3 0.581225 15.815943 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.570138405959881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7021 % Double Excitation Contribution : 4.2979 % ||T1||/||T2|| : 4.7188 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 | | 0.965394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.067244 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088885 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 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 | | 0.914540 | | 1 3 | 3 1 | 27 | | -0.275390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039839 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.042432 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2643 % Double Excitation Contribution : 4.7357 % ||T1||/||T2|| : 4.4851 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 | | 0.292934 | | 1 3 | 3 1 | 27 | | 0.920210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.046009 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.054015 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.085552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043523 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= 0.481537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384232 10.455492 2 0.481646 13.106259 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= 0.481646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384232 10.455491 2 0.481646 13.106257 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.669717559695641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7290 % Double Excitation Contribution : 4.2710 % ||T1||/||T2|| : 4.7343 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 | | 0.965541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.066815 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088473 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2138 % Double Excitation Contribution : 3.7862 % ||T1||/||T2|| : 5.0410 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 | | 0.914617 | | 1 3 | 3 1 | 27 | | -0.275379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039655 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.042357 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038916 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384320 10.457878 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.767043683372719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7527 % Double Excitation Contribution : 4.2473 % ||T1||/||T2|| : 4.7481 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 | | 0.965665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.066436 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088110 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041218 ******************************************************************************* -------------------------- 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= 0.568727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3723678285 10.1326440493 2 0.4411477806 12.0042417511 3 0.5671057410 15.4317322050 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.778995817391433 @@ 3 2 -459.710215865316627 @@ 3 3 -459.584257904948288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.2733 % / 0.9634 % ||T1||/||T2|| : 8.9364 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 | | 0.963016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033381 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039114 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.1474 % / 0.7044 % ||T1||/||T2|| : 10.7884 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 | | 0.883607 | | 1 3 | 3 1 | 27 | | -0.370446 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.2354 % / 1.0027 % ||T1||/||T2|| : 8.9311 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 | | 0.380296 | | 1 3 | 3 1 | 27 | | 0.904739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024985 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027707 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.028510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022255 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= 0.567106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372367 10.132618 2 0.441148 12.004255 3 0.567105 15.431721 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.584258326811039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.2733 % / 0.9634 % ||T1||/||T2|| : 8.9364 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 | | 0.963017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033381 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039114 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.1474 % / 0.7044 % ||T1||/||T2|| : 10.7884 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 | | 0.883609 | | 1 3 | 3 1 | 27 | | -0.370445 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.2354 % / 1.0027 % ||T1||/||T2|| : 8.9311 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 | | 0.380294 | | 1 3 | 3 1 | 27 | | 0.904740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024985 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027707 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.028510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022255 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= 0.441148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372467 10.135356 2 0.441256 12.007176 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= 0.441256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372468 10.135358 2 0.441256 12.007176 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.710108046466019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.2707 % / 0.9560 % ||T1||/||T2|| : 8.9733 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 | | 0.963083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033118 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.038880 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1515 % Double Excitation Contribution (+/-): 0.1467 % / 0.7018 % ||T1||/||T2|| : 10.8102 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 | | 0.883639 | | 1 3 | 3 1 | 27 | | -0.370436 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018422 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372521 10.136802 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.778843026361415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.2694 % / 0.9525 % ||T1||/||T2|| : 8.9909 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 | | 0.963115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033007 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.038776 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022108 ******************************************************************************* -------------------------- 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= 0.657725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6103483633 16.6084238156 2 0.6130271015 16.6813159907 3 0.6570222893 17.8784859492 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.541015282614069 @@ 4 2 -459.538336544386198 @@ 4 3 -459.494341356589871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6131 % Double Excitation Contribution : 4.3869 % ||T1||/||T2|| : 4.6685 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 | | 0.689019 | | 3 2 | 1 1 | 9 | | 0.689019 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061147 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052389 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052389 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8154 % Double Excitation Contribution : 4.1846 % ||T1||/||T2|| : 4.7851 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 | | 0.687492 | | 3 2 | 1 1 | 9 | | -0.687492 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049707 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049707 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049707 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2362 % Double Excitation Contribution : 3.7638 % ||T1||/||T2|| : 5.0566 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 | | 0.689350 | | 3 2 | 2 1 | 10 | | -0.689350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009749 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009749 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010378 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010378 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017049 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008769 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014781 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016481 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.011513 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.036849 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.008508 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009895 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.036849 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009895 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.026428 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008174 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019683 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.026428 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019683 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.036849 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.026428 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009895 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019683 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017049 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016481 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008769 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.011513 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014781 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.036849 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.026428 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.008508 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008174 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009895 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019683 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.010361 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014538 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.010361 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.014538 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007914 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016259 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.010361 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.010361 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.014538 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014538 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007914 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016259 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007914 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007914 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016259 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016259 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007779 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012417 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017329 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015200 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.024680 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007779 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012417 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014054 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023208 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008426 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.024680 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.020117 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025121 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017425 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017939 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010382 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017939 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.024680 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007779 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.020117 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012417 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014727 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.020117 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011316 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010841 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017939 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.013141 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011307 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013420 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017939 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012280 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017329 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014727 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015200 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.024680 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011316 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012417 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017425 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017939 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010841 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.013141 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011307 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014054 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013420 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010382 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007779 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008426 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.020117 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017939 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025121 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023208 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017939 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017939 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.007760 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= 0.657022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610349 16.608441 2 0.613028 16.681329 3 0.657023 17.878502 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 -459.494340780738298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6131 % Double Excitation Contribution : 4.3869 % ||T1||/||T2|| : 4.6685 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 | | 0.689019 | | 3 2 | 1 1 | 9 | | 0.689019 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061147 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052389 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052389 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8154 % Double Excitation Contribution : 4.1846 % ||T1||/||T2|| : 4.7851 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 | | 0.687492 | | 3 2 | 1 1 | 9 | | -0.687492 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049707 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049707 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049707 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2362 % Double Excitation Contribution : 3.7638 % ||T1||/||T2|| : 5.0566 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 | | 0.689350 | | 3 2 | 2 1 | 10 | | -0.689350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009749 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009749 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010378 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010378 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017049 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008769 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014781 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016481 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.011513 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.036849 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.008508 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009895 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.036849 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009895 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.026428 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008174 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019683 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.026428 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019683 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.036849 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.026428 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009895 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019683 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017049 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016481 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008769 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.011513 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014781 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.036849 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.026428 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.008508 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008174 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009895 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019683 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.010361 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014538 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.010361 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.014538 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007914 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016259 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.010361 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.010361 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.014538 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014538 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007914 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016259 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007914 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007914 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016259 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016259 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007779 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012417 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017329 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015200 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.024680 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007779 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012417 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014054 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023208 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008426 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.024680 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.020117 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025121 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017425 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017939 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010382 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017939 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.024680 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007779 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.020117 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012417 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014727 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.020117 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011316 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010841 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017939 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.013141 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011307 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013420 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017939 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012280 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017329 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014727 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015200 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.024680 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011316 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012417 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017425 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017939 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010841 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.013141 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011307 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014054 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013420 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010382 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007779 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008426 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.020117 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017939 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025121 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023208 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017939 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017939 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.007760 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= 0.613028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610402 16.609875 2 0.613071 16.682510 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.538292668998906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6222 % Double Excitation Contribution : 4.3778 % ||T1||/||T2|| : 4.6736 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 | | 0.689052 | | 3 2 | 1 1 | 9 | | 0.689052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061084 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052305 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052305 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8233 % Double Excitation Contribution : 4.1767 % ||T1||/||T2|| : 4.7898 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 | | 0.687522 | | 3 2 | 1 1 | 9 | | -0.687522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049638 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049638 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049638 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040874 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610404 16.609937 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 -459.540959675831289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6222 % Double Excitation Contribution : 4.3778 % ||T1||/||T2|| : 4.6736 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 | | 0.689052 | | 3 2 | 1 1 | 9 | | 0.689052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061084 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052305 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052305 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041846 ******************************************************************************* -------------------------- 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= 0.628554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5932649857 16.1435614646 2 0.6145292913 16.7221926531 3 0.6283384711 17.0979595519 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.558098660195469 @@ 4 2 -459.536834354638302 @@ 4 3 -459.523025174778297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9855 % Double Excitation Contribution (+/-): 0.1737 % / 0.8408 % ||T1||/||T2|| : 9.8779 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 | | 0.695767 | | 3 2 | 1 1 | 9 | | 0.695767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023204 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7166 % Double Excitation Contribution (+/-): 0.1939 % / 1.0896 % ||T1||/||T2|| : 8.7701 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 | | -0.699459 | | 3 2 | 1 1 | 9 | | 0.699459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029231 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.1233 % / 0.6634 % ||T1||/||T2|| : 11.2302 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 | | 0.694414 | | 3 2 | 2 1 | 10 | | 0.694414 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.018501 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 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= 0.628338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593265 16.143562 2 0.614529 16.722193 3 0.628339 17.097962 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 -459.523025090510600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9855 % Double Excitation Contribution (+/-): 0.1737 % / 0.8408 % ||T1||/||T2|| : 9.8779 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 | | 0.695767 | | 3 2 | 1 1 | 9 | | 0.695767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023204 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7166 % Double Excitation Contribution (+/-): 0.1939 % / 1.0896 % ||T1||/||T2|| : 8.7701 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 | | -0.699459 | | 3 2 | 1 1 | 9 | | 0.699459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029231 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.1233 % / 0.6634 % ||T1||/||T2|| : 11.2302 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 | | 0.694414 | | 3 2 | 2 1 | 10 | | 0.694414 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.018501 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 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= 0.614529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593266 16.143596 2 0.614530 16.722207 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 -459.536833827452654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9855 % Double Excitation Contribution (+/-): 0.1737 % / 0.8408 % ||T1||/||T2|| : 9.8779 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 | | 0.695767 | | 3 2 | 1 1 | 9 | | 0.695767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023204 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7166 % Double Excitation Contribution (+/-): 0.1939 % / 1.0896 % ||T1||/||T2|| : 8.7701 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 | | -0.699459 | | 3 2 | 1 1 | 9 | | 0.699459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029231 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022658 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593296 16.144419 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.558067147624172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9871 % Double Excitation Contribution (+/-): 0.1734 % / 0.8396 % ||T1||/||T2|| : 9.8855 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 | | 0.695773 | | 3 2 | 1 1 | 9 | | 0.695773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023176 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020129 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9212725458 Total MP2 energy: -460.1243212965 Total CC2 energy: -460.1247824183 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5717966 | 15.55938 | 125494.842 | 96.36 | | ^1A1 | 2 | 0.6173771 | 16.79969 | 135498.607 | 97.99 | | ^1A1 | 3 | 0.6596567 | 17.95017 | 144777.920 | 97.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5462894 | 14.86529 | 119896.672 | 99.19 | | ^3A1 | 2 | 0.5748043 | 15.64122 | 126154.961 | 99.34 | | ^3A1 | 3 | 0.5884484 | 16.01250 | 129149.497 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3880532 | 10.55946 | 85167.823 | 97.19 | | ^1B1 | 2 | 0.4874774 | 13.26493 | 106988.919 | 97.76 | | ^1B1 | 3 | 0.5887900 | 16.02179 | 129224.472 | 97.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3756800 | 10.22277 | 82452.231 | 99.15 | | ^3B1 | 2 | 0.4448111 | 12.10393 | 97624.750 | 99.46 | | ^3B1 | 3 | 0.5728557 | 15.58820 | 125727.286 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3880532 | 10.55946 | 85167.823 | 97.19 | | ^1B2 | 2 | 0.4874774 | 13.26493 | 106988.919 | 97.76 | | ^1B2 | 3 | 0.5887900 | 16.02179 | 129224.472 | 97.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3756800 | 10.22277 | 82452.231 | 99.15 | | ^3B2 | 2 | 0.4448111 | 12.10393 | 97624.750 | 99.46 | | ^3B2 | 3 | 0.5728557 | 15.58820 | 125727.286 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6173772 | 16.79969 | 135498.631 | 97.57 | | ^1A2 | 2 | 0.6202138 | 16.87688 | 136121.192 | 97.69 | | ^1A2 | 3 | 0.6651137 | 18.09866 | 145975.583 | 97.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5979312 | 16.27053 | 131230.719 | 99.37 | | ^3A2 | 2 | 0.6220039 | 16.92559 | 136514.071 | 99.27 | | ^3A2 | 3 | 0.6326441 | 17.21512 | 138849.319 | 99.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5529858394 2 ^1A1 -459.5074053337 3 ^1A1 -459.4651256716 1 ^3A1 -459.5784929778 2 ^3A1 -459.5499781151 3 ^3A1 -459.5363340057 1 ^1B1 -459.7367292621 2 ^1B1 -459.6373050292 3 ^1B1 -459.5359923960 1 ^3B1 -459.7491024086 2 ^3B1 -459.6799713225 3 ^3B1 -459.5519267462 1 ^1B2 -459.7367292621 2 ^1B2 -459.6373050292 3 ^1B2 -459.5359923960 1 ^3B2 -459.7491024086 2 ^3B2 -459.6799713225 3 ^3B2 -459.5519267462 1 ^1A2 -459.5074052225 2 ^1A2 -459.5045686277 3 ^1A2 -459.4596687172 1 ^3A2 -459.5268512616 2 ^3A2 -459.5027785404 3 ^3A2 -459.4921383653 Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1247824183 Total CCSD energy: -460.1440723165 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5654612 | 15.38698 | 124104.387 | 94.68 | | ^1A1 | 2 | 0.6122885 | 16.66122 | 134381.801 | 96.84 | | ^1A1 | 3 | 0.6512889 | 17.72247 | 142941.396 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5417209 | 14.74097 | 118893.988 | 98.81 | | ^3A1 | 2 | 0.5719559 | 15.56371 | 125529.816 | 99.14 | | ^3A1 | 3 | 0.5845077 | 15.90526 | 128284.602 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3862223 | 10.50964 | 84765.986 | 96.35 | | ^1B1 | 2 | 0.4830627 | 13.14480 | 106019.999 | 96.57 | | ^1B1 | 3 | 0.5833877 | 15.87479 | 128038.794 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3740015 | 10.17710 | 82083.832 | 98.96 | | ^3B1 | 2 | 0.4419215 | 12.02530 | 96990.568 | 99.24 | | ^3B1 | 3 | 0.5687273 | 15.47586 | 124821.218 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3862223 | 10.50964 | 84765.986 | 96.35 | | ^1B2 | 2 | 0.4830627 | 13.14480 | 106019.999 | 96.57 | | ^1B2 | 3 | 0.5833877 | 15.87479 | 128038.794 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3740015 | 10.17710 | 82083.832 | 98.96 | | ^3B2 | 2 | 0.4419215 | 12.02530 | 96990.568 | 99.24 | | ^3B2 | 3 | 0.5687273 | 15.47586 | 124821.218 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6122886 | 16.66122 | 134381.805 | 96.18 | | ^1A2 | 2 | 0.6148292 | 16.73035 | 134939.404 | 96.36 | | ^1A2 | 3 | 0.6577246 | 17.89760 | 144353.861 | 96.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5947453 | 16.18384 | 130531.504 | 99.12 | | ^3A2 | 2 | 0.6160210 | 16.76278 | 135200.971 | 98.90 | | ^3A2 | 3 | 0.6285540 | 17.10382 | 137951.649 | 99.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5786111178 2 ^1A1 -459.5317837729 3 ^1A1 -459.4927833888 1 ^3A1 -459.6023514408 2 ^3A1 -459.5721163866 3 ^3A1 -459.5595646577 1 ^1B1 -459.7578500614 2 ^1B1 -459.6610096534 3 ^1B1 -459.5606846394 1 ^3B1 -459.7700708568 2 ^3B1 -459.7021507670 3 ^3B1 -459.5753449976 1 ^1B2 -459.7578500614 2 ^1B2 -459.6610096534 3 ^1B2 -459.5606846394 1 ^3B2 -459.7700708568 2 ^3B2 -459.7021507670 3 ^3B2 -459.5753449976 1 ^1A2 -459.5317837557 2 ^1A2 -459.5292431453 3 ^1A2 -459.4863477252 1 ^3A2 -459.5493270188 2 ^3A2 -459.5280513582 3 ^3A2 -459.5155183505 Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1440723165 Total CC3 energy: -460.1513636459 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5629108 | 15.31758 | 123544.638 | 93.50 | | ^1A1 | 2 | 0.6104041 | 16.60994 | 133968.221 | 96.38 | | ^1A1 | 3 | 0.6495028 | 17.67387 | 142549.382 | 94.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5402524 | 14.70102 | 118571.695 | 98.55 | | ^3A1 | 2 | 0.5709099 | 15.53525 | 125300.232 | 99.01 | | ^3A1 | 3 | 0.5838759 | 15.88807 | 128145.938 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3843200 | 10.45788 | 84348.481 | 95.75 | | ^1B1 | 2 | 0.4816461 | 13.10626 | 105709.096 | 96.21 | | ^1B1 | 3 | 0.5812252 | 15.81594 | 127564.194 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3725206 | 10.13680 | 81758.825 | 98.78 | | ^3B1 | 2 | 0.4412556 | 12.00718 | 96844.409 | 99.15 | | ^3B1 | 3 | 0.5671053 | 15.43172 | 124465.230 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3843200 | 10.45788 | 84348.481 | 95.75 | | ^1B2 | 2 | 0.4816461 | 13.10626 | 105709.096 | 96.21 | | ^1B2 | 3 | 0.5812252 | 15.81594 | 127564.194 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3725206 | 10.13680 | 81758.825 | 98.78 | | ^3B2 | 2 | 0.4412556 | 12.00718 | 96844.409 | 99.15 | | ^3B2 | 3 | 0.5671053 | 15.43172 | 124465.230 | 98.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6104040 | 16.60994 | 133968.185 | 95.62 | | ^1A2 | 2 | 0.6130710 | 16.68251 | 134553.525 | 95.82 | | ^1A2 | 3 | 0.6570229 | 17.87850 | 144199.850 | 96.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5932965 | 16.14442 | 130213.529 | 98.99 | | ^3A2 | 2 | 0.6145298 | 16.72221 | 134873.704 | 98.72 | | ^3A2 | 3 | 0.6283386 | 17.09796 | 137904.372 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5884528535 2 ^1A1 -459.5409595105 3 ^1A1 -459.5018608644 1 ^3A1 -459.6111112478 2 ^3A1 -459.5804537754 3 ^3A1 -459.5674877856 1 ^1B1 -459.7670436834 2 ^1B1 -459.6697175597 3 ^1B1 -459.5701384060 1 ^3B1 -459.7788430264 2 ^3B1 -459.7101080465 3 ^3B1 -459.5842583268 1 ^1B2 -459.7670436834 2 ^1B2 -459.6697175597 3 ^1B2 -459.5701384060 1 ^3B2 -459.7788430264 2 ^3B2 -459.7101080465 3 ^3B2 -459.5842583268 1 ^1A2 -459.5409596758 2 ^1A2 -459.5382926690 3 ^1A2 -459.4943407807 1 ^3A2 -459.5580671476 2 ^3A2 -459.5368338275 3 ^3A2 -459.5230250905 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 783.994 215.531 Date and time (Linux) : Thu Jan 16 08:34:07 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 4 seconds Total wall time used in DALTON: 3 minutes 36 seconds Date and time (Linux) : Thu Jan 16 08:34:07 2020 Host name : nazare094.cluster