************************************************************************ *************** 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 08:38:33 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 0.07003322 Isotope 1 1 : 0.00000000 0.00000000 -2.42996678 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.714462 0.000000 1.000000 0.000000 IC 1.714462 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 294774.19 MHz ( 9.832609 cm-1) @ Nuclear repulsion energy : 6.800000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.23940209 -3.15024569 -10.50808854 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884328 -10.687194 -8.072778 -2.478820 -0.693510 -0.286609 -0.222224 -0.131292 -0.019393 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 08:38:33 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.019657108 1.32D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003624 @ MULPOP H 0.14; Cl -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.099010413 2.66D-01 -7.94D-02 5 2 2 0 Virial theorem: -V/T = 1.999506 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.104558557 7.39D-02 -5.55D-03 5 2 2 0 Virial theorem: -V/T = 2.000491 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.105167079 2.04D-02 -6.09D-04 5 2 2 0 Virial theorem: -V/T = 2.000216 @ MULPOP H 0.15; Cl -0.15; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.105247483 4.24D-03 -8.04D-05 5 2 2 0 Virial theorem: -V/T = 2.000246 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 6 -460.105250766 1.10D-03 -3.28D-06 5 2 2 0 Virial theorem: -V/T = 2.000246 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 7 -460.105250921 2.24D-04 -1.56D-07 5 2 2 0 Virial theorem: -V/T = 2.000249 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 8 -460.105250930 4.29D-05 -8.80D-09 5 2 2 0 Virial theorem: -V/T = 2.000248 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 9 -460.105250930 3.58D-06 -2.53D-10 5 2 2 0 Virial theorem: -V/T = 2.000249 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 10 -460.105250930 5.57D-07 -9.09D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.105250930460 5.57D-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 -104.85233450 -10.57498779 -8.04200113 -1.10737890 -0.61374184 0.11205451 0.30959601 0.37794822 0.54269428 0.65904205 0.89411820 1.43399406 1.47782159 1.74540522 2.02357295 2.23642570 2.28656261 2.34344016 3.11283965 3.54969169 4.15875991 4.57782195 4.88885543 4.94646608 6.26659545 2 B1 -8.03999593 -0.47455456 0.43339285 0.56487839 1.05914647 1.73189958 2.20136721 2.40870928 2.56305825 3.92709049 4.26636655 4.42322630 3 B2 -8.03999593 -0.47455456 0.43339285 0.56487839 1.05914647 1.73189958 2.20136721 2.40870928 2.56305825 3.92709049 4.26636655 4.42322630 4 A2 0.65904205 2.23642570 2.34344016 3.54969169 E(LUMO) : 0.11205451 au (symmetry 1) - E(HOMO) : -0.47455456 au (symmetry 2) ------------------------------------------ gap : 0.58660906 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.115 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.105250930460 @ Nuclear repulsion: 6.800000000000 @ Electronic energy: -466.905250930460 @ Final gradient norm: 0.000000557137 Date and time (Linux) : Thu Jan 16 08:38:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0012 -0.0017 0.3350 0.6269 -0.4444 0.0230 2 H :s -0.0000 0.0007 0.0020 -0.0774 -0.0318 0.2224 -1.6063 3 H :s 0.0000 0.0000 0.0006 -0.1125 -0.1555 -1.6799 0.9510 4 H :pz -0.0000 -0.0001 -0.0000 0.0105 0.0119 0.0152 -0.0118 5 H :pz -0.0000 0.0001 0.0008 0.0174 0.0295 -0.0566 0.0638 6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0018 -0.0132 0.0684 7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0018 -0.0132 0.0684 8 H :dzz -0.0000 0.0001 0.0002 0.0032 0.0020 -0.0232 0.0660 9 Cl :s 1.0000 0.0007 0.0001 -0.0015 0.0007 -0.0150 -0.0041 10 Cl :s -0.0001 -0.9948 0.0038 -0.0166 -0.0027 -0.0881 -0.0092 11 Cl :s -0.0004 0.0108 -0.0033 0.9016 -0.2794 0.0959 0.0367 12 Cl :s 0.0000 -0.0049 -0.0008 0.0045 0.0077 -0.1486 -0.1983 13 Cl :s 0.0002 0.0027 0.0008 -0.0174 -0.1596 1.6832 0.8295 14 Cl :pz -0.0000 0.0045 1.0066 0.0127 0.0320 0.1535 0.2005 15 Cl :pz 0.0001 0.0025 0.0251 -0.0546 -0.6818 0.1115 0.5248 16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0095 -0.0300 -0.2262 -0.2944 17 Cl :pz -0.0000 -0.0013 -0.0112 0.0116 0.0504 -1.0108 -0.9071 20 Cl :dzz 0.0001 -0.0016 0.0000 0.0112 0.0251 -0.0358 -0.0955 21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0002 -0.1275 -0.0958 22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0002 -0.1275 -0.0958 23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0082 0.0303 -0.1192 -0.2574 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0008 0.0012 -0.0253 -0.0389 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0008 0.0012 -0.0253 -0.0389 26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0026 -0.0062 -0.0324 -0.0274 Orbital 8 9 10 11 12 13 14 1 H :s 0.0739 -0.4404 0.0000 -0.6110 1.7238 -0.9428 -4.6837 2 H :s -0.2279 0.1455 -0.0000 1.7583 1.4281 0.2686 5.6771 3 H :s 0.6136 2.5437 -0.0000 -0.0502 0.3468 -0.8714 1.8471 4 H :pz 0.0076 -0.0081 -0.0000 0.0361 -0.0781 0.0426 -0.1200 5 H :pz -0.1136 0.4483 -0.0000 -0.5389 2.5866 -0.9418 1.0158 6 H :dxx 0.0040 -0.0064 -0.0046 -0.0694 0.0674 -0.0471 -0.3181 7 H :dyy 0.0040 -0.0064 0.0046 -0.0694 0.0674 -0.0471 -0.3181 8 H :dzz 0.0081 0.0518 -0.0000 -0.0501 0.1931 -0.0727 -0.2922 9 Cl :s 0.0226 0.0520 0.0000 0.0107 0.0651 0.1904 -0.0394 10 Cl :s 0.0650 0.2998 0.0000 0.0370 0.5687 1.6311 -0.3131 11 Cl :s 0.3606 0.8105 0.0000 0.0165 1.5268 4.5189 -0.7751 12 Cl :s 1.3427 1.1361 -0.0000 0.4639 -0.9343 -2.5460 0.3863 13 Cl :s -5.9424 -6.8451 0.0000 -2.0008 -0.2656 6.1582 -1.7506 14 Cl :pz 0.5077 -0.9535 -0.0000 -0.5551 0.9511 -0.6702 -2.0450 15 Cl :pz 2.1237 -3.8927 0.0000 -1.8993 3.7978 -2.3031 -6.3902 16 Cl :pz -0.7151 1.3374 0.0000 0.7841 -1.1047 0.9384 3.3304 17 Cl :pz -1.3012 3.7344 -0.0000 1.5309 -0.2817 0.1789 3.5983 18 Cl :dxx 0.2120 0.1584 -0.0816 0.1281 -0.1829 -0.4702 0.1172 19 Cl :dyy 0.2120 0.1584 0.0816 0.1281 -0.1829 -0.4702 0.1172 20 Cl :dzz 0.2166 0.1604 -0.0000 -0.0372 -0.1532 -0.4327 -0.0511 21 Cl :dxx 0.9726 0.9265 -0.4464 0.5960 -0.3712 -1.9511 0.2910 22 Cl :dyy 0.9726 0.9265 0.4464 0.5960 -0.3712 -1.9511 0.2910 23 Cl :dzz 1.0532 0.6909 -0.0000 -0.1107 -1.9135 -1.4774 0.0971 24 Cl :fxxz -0.0806 0.1379 0.0037 0.0909 -0.0414 0.0907 0.3520 25 Cl :fyyz -0.0806 0.1379 -0.0037 0.0909 -0.0414 0.0907 0.3520 26 Cl :fzzz -0.0841 0.1769 -0.0000 0.0734 0.0260 0.0770 0.5023 Orbital 15 1 H :s -4.6937 2 H :s 8.5952 3 H :s 0.9490 4 H :pz -0.0545 5 H :pz 2.6012 6 H :dxx -0.3141 7 H :dyy -0.3141 8 H :dzz -0.3231 9 Cl :s -0.0270 10 Cl :s -0.1482 11 Cl :s -0.1766 12 Cl :s -0.8160 13 Cl :s 1.4658 14 Cl :pz 5.1786 15 Cl :pz 17.1102 16 Cl :pz -7.5341 17 Cl :pz -6.3710 18 Cl :dxx -0.0476 19 Cl :dyy -0.0476 20 Cl :dzz -0.1743 21 Cl :dxx -0.4511 22 Cl :dyy -0.4511 23 Cl :dzz -1.7303 24 Cl :fxxz -0.7373 25 Cl :fyyz -0.7373 26 Cl :fzzz -0.7571 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0052 0.0045 0.0363 0.0984 0.0074 0.0970 2 H :px 0.0000 -0.0241 0.0023 -0.4874 -1.2511 -0.1076 0.0883 3 H :dxz 0.0000 -0.0033 0.0020 0.0035 -0.0112 -0.0170 0.1587 4 Cl :px -1.0057 0.0103 -1.2919 0.0083 0.0355 3.8881 -0.0331 5 Cl :px -0.0179 -0.9374 -5.0767 0.0774 0.1947 12.2836 -0.1441 6 Cl :px 0.0084 -0.0145 1.8104 -0.0104 -0.0462 -6.0021 0.0457 7 Cl :px 0.0086 -0.0416 3.3996 0.1575 0.3270 -5.3988 0.0363 8 Cl :dxz 0.0005 0.0049 0.0030 0.1511 -0.1195 0.0041 -1.0869 9 Cl :dxz -0.0002 0.0108 -0.0123 0.6117 -0.8543 -0.0586 0.8805 10 Cl :fxxx 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 11 Cl :fxyy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 12 Cl :fxzz 0.0013 -0.0055 0.1993 0.0012 -0.0086 -0.7232 0.2356 Orbital 8 9 10 11 12 1 H :px -0.0000 0.1367 -1.2766 -0.1873 0.0066 2 H :px 0.0000 -0.6036 0.7569 0.6433 -0.3988 3 H :dxz 0.0000 0.1255 -0.0414 0.9366 -0.8014 4 Cl :px -0.0000 0.1216 0.4010 -2.1709 -2.0556 5 Cl :px -0.0000 0.3506 1.5404 -8.7622 -8.7076 6 Cl :px 0.0000 -0.1973 -0.5582 2.8204 2.5214 7 Cl :px 0.0000 0.0318 -0.7892 3.4348 3.5737 8 Cl :dxz -0.0000 0.6317 -0.0568 0.0326 -0.0472 9 Cl :dxz 0.0000 -0.6830 0.1012 0.4914 -0.3672 10 Cl :fxxx -0.2041 -0.1546 -0.1522 0.7816 0.7321 11 Cl :fxyy 0.6124 -0.1546 -0.1522 0.7816 0.7321 12 Cl :fxzz -0.0000 0.5400 0.0171 0.3347 1.0993 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0052 0.0045 0.0363 0.0984 0.0074 0.0970 2 H :py 0.0000 -0.0241 0.0023 -0.4874 -1.2511 -0.1076 0.0883 3 H :dyz 0.0000 -0.0033 0.0020 0.0035 -0.0112 -0.0170 0.1587 4 Cl :py -1.0057 0.0103 -1.2919 0.0083 0.0355 3.8881 -0.0331 5 Cl :py -0.0179 -0.9374 -5.0767 0.0774 0.1947 12.2836 -0.1441 6 Cl :py 0.0084 -0.0145 1.8104 -0.0104 -0.0462 -6.0021 0.0457 7 Cl :py 0.0086 -0.0416 3.3996 0.1575 0.3270 -5.3988 0.0363 8 Cl :dyz 0.0005 0.0049 0.0030 0.1511 -0.1195 0.0041 -1.0869 9 Cl :dyz -0.0002 0.0108 -0.0123 0.6117 -0.8543 -0.0586 0.8805 10 Cl :fxxy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 11 Cl :fyyy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 12 Cl :fyzz 0.0013 -0.0055 0.1993 0.0012 -0.0086 -0.7232 0.2356 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1367 -1.2766 -0.1873 0.0066 2 H :py -0.0000 -0.6036 0.7569 0.6433 -0.3988 3 H :dyz -0.0000 0.1255 -0.0414 0.9366 -0.8014 4 Cl :py 0.0000 0.1216 0.4010 -2.1709 -2.0556 5 Cl :py 0.0000 0.3506 1.5404 -8.7622 -8.7076 6 Cl :py -0.0000 -0.1973 -0.5582 2.8204 2.5214 7 Cl :py -0.0000 0.0318 -0.7892 3.4348 3.5737 8 Cl :dyz -0.0000 0.6317 -0.0568 0.0326 -0.0472 9 Cl :dyz -0.0000 -0.6830 0.1012 0.4914 -0.3672 10 Cl :fxxy 0.6124 -0.1546 -0.1522 0.7816 0.7321 11 Cl :fyyy -0.2041 -0.1546 -0.1522 0.7816 0.7321 12 Cl :fyzz -0.0000 0.5400 0.0171 0.3347 1.0993 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0092 0.0310 -0.1941 1.0031 2 Cl :dxy 0.1633 -1.2335 -0.0553 0.0784 3 Cl :dxy 0.8927 0.8631 0.0711 -0.1742 4 Cl :fxyz -0.0074 -0.0279 0.9487 0.3580 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:38:33 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8523 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5750 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0420 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0400 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0400 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 : -460.3098356028124272 Iter. 1: Coupled cluster CC2 energy : -460.3098136268515645 Iter. 2: Coupled cluster CC2 energy : -460.3104101899823490 Iter. 3: Coupled cluster CC2 energy : -460.3104700046889661 Iter. 4: Coupled cluster CC2 energy : -460.3104652912257961 Iter. 5: Coupled cluster CC2 energy : -460.3104648521793365 Iter. 6: Coupled cluster CC2 energy : -460.3104649967472710 Iter. 7: Coupled cluster CC2 energy : -460.3104649676611757 Iter. 8: Coupled cluster CC2 energy : -460.3104649665080501 CC2 energy converged to within 0.10D-07 is -460.310464966508 Final 2-norm of the CC vector function: 7.55579417D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052509305 Total MP2 energy: -460.3098356028 Total CC2 energy: -460.3104649665 +--------------------------------------------+ ! 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. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4601503929 12.5213291369 2 0.6081410512 16.5483597982 3 0.6266508779 17.0520378048 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.850314573560240 @@ 1 2 -459.702323915303225 @@ 1 3 -459.683814088580391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0469 % Double Excitation Contribution : 2.9531 % ||T1||/||T2|| : 5.7326 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 | | 0.953641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.041264 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.047571 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.047582 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.041382 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.035226 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.041382 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.035226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7850 % Double Excitation Contribution : 2.2150 % ||T1||/||T2|| : 6.6444 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 | | -0.693114 | | 3 3 | 1 1 | 53 | | 0.693114 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041624 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0592 % Double Excitation Contribution : 2.9408 % ||T1||/||T2|| : 5.7449 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 | | -0.848722 | | 1 1 | 3 2 | 24 | | 0.200015 | | 2 2 | 2 1 | 44 | | -0.303926 | | 3 3 | 2 1 | 54 | | -0.303926 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.048074 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.039226 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.039226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034298 -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3594055042 9.7799212616 2 0.5574589775 15.1692304184 3 0.5705162392 15.5245365841 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.951059462320984 @@ 1 2 -459.753005988994005 @@ 1 3 -459.739948727263425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.1657 % / 0.4381 % ||T1||/||T2|| : 12.8302 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 | | 0.904323 | | 1 1 | 2 2 | 23 | | 0.340072 | | 1 1 | 4 2 | 25 | | 0.214631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019681 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017619 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4864 % Double Excitation Contribution (+/-): 0.1945 % / 0.3191 % ||T1||/||T2|| : 13.9179 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 | | 0.672543 | | 3 3 | 1 1 | 53 | | 0.672543 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.023927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3156 % Double Excitation Contribution (+/-): 0.1985 % / 0.4859 % ||T1||/||T2|| : 12.0459 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 | | 0.307320 | | 1 1 | 2 2 | 23 | | -0.753674 | | 2 2 | 2 1 | 44 | | 0.352613 | | 3 3 | 2 1 | 54 | | 0.352613 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017153 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016546 ******************************************************************************* -------------------------- 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 0.2884753535 7.8498136805 2 0.4766571197 12.9705000213 3 0.5607321662 15.2582984128 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.021989612959999 @@ 2 2 -459.833807846780530 @@ 2 3 -459.749732800326797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7114 % Double Excitation Contribution : 3.2886 % ||T1||/||T2|| : 5.4229 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 | | 0.947194 | | 1 2 | 2 1 | 22 | | 0.204220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.065430 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.038525 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.049240 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.040831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7602 % Double Excitation Contribution : 3.2398 % ||T1||/||T2|| : 5.4650 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 | | -0.200800 | | 1 2 | 2 1 | 22 | | 0.934028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.049552 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.043081 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.035999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution : 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.961398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.067702 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.035420 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.047965 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.035420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 ******************************************************************************* -------------------------- 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 0.2649546912 7.2097838992 2 0.4527916304 12.3210870221 3 0.5445412958 14.8177224174 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.045510275353365 @@ 2 2 -459.857673336098060 @@ 2 3 -459.765923670738630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1179 % Double Excitation Contribution (+/-): 0.2098 % / 0.6723 % ||T1||/||T2|| : 10.6004 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 | | 0.938318 | | 1 2 | 2 1 | 22 | | 0.268712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.027985 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.025933 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.019084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.2636 % / 0.6684 % ||T1||/||T2|| : 10.3098 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 | | -0.254925 | | 1 2 | 2 1 | 22 | | 0.913373 | | 1 2 | 3 1 | 23 | | -0.261060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.025139 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.022445 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020683 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1449 % Double Excitation Contribution (+/-): 0.2292 % / 0.6259 % ||T1||/||T2|| : 10.7676 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 | | 0.249703 | | 1 2 | 3 1 | 23 | | 0.954078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025163 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018495 ******************************************************************************* -------------------------- 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 0.2884753535 7.8498136805 2 0.4766571197 12.9705000213 3 0.5607321662 15.2582984128 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.021989612959999 @@ 3 2 -459.833807846780530 @@ 3 3 -459.749732800326797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7114 % Double Excitation Contribution : 3.2886 % ||T1||/||T2|| : 5.4229 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 | | 0.947194 | | 1 3 | 2 1 | 26 | | 0.204220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.038525 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.040831 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.049240 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.065430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7602 % Double Excitation Contribution : 3.2398 % ||T1||/||T2|| : 5.4650 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 | | -0.200800 | | 1 3 | 2 1 | 26 | | 0.934028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.043081 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.049552 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.035999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution : 2.9099 % ||T1||/||T2|| : 5.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.961398 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.035420 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.047965 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.067702 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.035420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 ******************************************************************************* -------------------------- 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 0.2649546912 7.2097838992 2 0.4527916304 12.3210870221 3 0.5445412958 14.8177224174 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.045510275353365 @@ 3 2 -459.857673336098060 @@ 3 3 -459.765923670738630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1179 % Double Excitation Contribution (+/-): 0.2098 % / 0.6723 % ||T1||/||T2|| : 10.6004 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 | | 0.938318 | | 1 3 | 2 1 | 26 | | 0.268712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.019084 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.025933 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.027985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.2636 % / 0.6684 % ||T1||/||T2|| : 10.3098 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 | | -0.254925 | | 1 3 | 2 1 | 26 | | 0.913373 | | 1 3 | 3 1 | 27 | | -0.261060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020683 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.025139 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.022445 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1449 % Double Excitation Contribution (+/-): 0.2292 % / 0.6259 % ||T1||/||T2|| : 10.7676 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 | | 0.249703 | | 1 3 | 3 1 | 27 | | 0.954078 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023524 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018495 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6081412749 16.5483658854 2 0.6103968197 16.6097423817 3 0.6483111006 17.6414424454 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.702323691603283 @@ 4 2 -459.700068146796525 @@ 4 3 -459.662153865930065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3782 % Double Excitation Contribution : 2.6218 % ||T1||/||T2|| : 6.0945 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 | | 0.691661 | | 3 2 | 1 1 | 9 | | 0.691679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044616 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.038454 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.038453 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5053 % Double Excitation Contribution : 2.4947 % ||T1||/||T2|| : 6.2518 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 | | -0.687636 | | 3 2 | 1 1 | 9 | | 0.687638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036049 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036049 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036049 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6039 % Double Excitation Contribution : 2.3961 % ||T1||/||T2|| : 6.3823 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 | | -0.687012 | | 3 2 | 2 1 | 10 | | 0.686998 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031150 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031151 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031152 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030959 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5875507593 15.9880694549 2 0.6122400680 16.6598997195 3 0.6199206682 16.8688994827 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.722914207182669 @@ 4 2 -459.698224898492015 @@ 4 3 -459.690544298286568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3162 % Double Excitation Contribution (+/-): 0.1773 % / 0.5065 % ||T1||/||T2|| : 12.0520 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 | | 0.688228 | | 3 2 | 1 1 | 9 | | 0.688229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016646 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2019 % Double Excitation Contribution (+/-): 0.1813 % / 0.6167 % ||T1||/||T2|| : 11.1492 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 | | -0.694700 | | 3 2 | 1 1 | 9 | | 0.694701 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021370 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3916 % Double Excitation Contribution (+/-): 0.1525 % / 0.4560 % ||T1||/||T2|| : 12.7810 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 | | 0.685072 | | 3 2 | 2 1 | 10 | | 0.685045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004336 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.003573 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004335 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005540 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.003573 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005541 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003488 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.004373 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.004906 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.003386 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.008256 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005699 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014443 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003143 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.003908 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003125 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004223 | | 1 2 3 1 | 9 2 1 2 | 33 12 | (-) 528 | -0.003230 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003309 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.003788 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006634 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005699 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014443 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003309 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.003787 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003143 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006634 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003487 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.004909 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.003386 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.004373 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.008256 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.003907 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003125 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004224 | | 3 1 1 2 | 2 17 2 1 | 12 37 | (-) 1632 | -0.003230 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.003740 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.007232 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.007882 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.003130 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.004012 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.003836 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004330 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004305 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004565 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003235 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004395 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003234 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.007885 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.003743 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.004013 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004329 | | 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | 0.003583 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004126 | | 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003404 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004396 | | 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | 0.003583 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004466 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004126 | | 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003405 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003606 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004565 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.003789 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006611 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008500 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.003657 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004115 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | 0.003525 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.005722 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004619 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.005813 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.003550 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.003463 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.005589 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.010637 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004265 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004032 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003217 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.003875 | | 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003123 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.003465 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004413 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004952 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.009980 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.006751 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007841 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005643 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003598 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005848 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005164 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.004344 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.004445 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.005630 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004670 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.004776 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003167 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005633 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.006129 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.009492 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005162 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007476 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003140 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.004679 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003663 | | 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003131 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003772 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.003548 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.003793 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004413 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004952 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006611 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008500 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.003657 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.004344 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.004446 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004115 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004032 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.006129 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.009492 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005162 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007476 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | 0.003525 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.005722 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003140 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.004679 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.003876 | | 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003123 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.005589 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.005630 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004669 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.009984 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.006752 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007842 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005643 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003597 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005846 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005163 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003168 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005634 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.010638 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004264 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004618 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.004776 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.005813 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003217 | | 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003132 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003663 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.003120 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 : -460.3104649665080501 Iter. 1: Coupled cluster CCSD energy : -460.3254665277714821 Iter. 2: Coupled cluster CCSD energy : -460.3299771340259667 Iter. 3: Coupled cluster CCSD energy : -460.3299817093932802 Iter. 4: Coupled cluster CCSD energy : -460.3299924907250329 Iter. 5: Coupled cluster CCSD energy : -460.3299927627242596 Iter. 6: Coupled cluster CCSD energy : -460.3299932255037561 Iter. 7: Coupled cluster CCSD energy : -460.3299935385143158 Iter. 8: Coupled cluster CCSD energy : -460.3299934900686594 Iter. 9: Coupled cluster CCSD energy : -460.3299934808457010 CCSD energy converged to within 0.10D-07 is -460.329993480846 Final 2-norm of the CC vector function: 5.45783421D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3104649665 Total CCSD energy: -460.3299934808 +--------------------------------------------+ ! 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 0.4566668196 12.4265362831 2 0.6025926458 16.3973800079 3 0.6207943616 16.8926738876 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.873326661280373 @@ 1 2 -459.727400835009689 @@ 1 3 -459.709199119291611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5650 % Double Excitation Contribution : 4.4350 % ||T1||/||T2|| : 4.6420 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 | | 0.943113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.046603 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.063273 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.056835 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.043546 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.044963 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.044963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5134 % Double Excitation Contribution : 3.4866 % ||T1||/||T2|| : 5.2613 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 | | -0.688148 | | 3 3 | 1 1 | 53 | | 0.688148 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.051337 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.051337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3378 % Double Excitation Contribution : 4.6622 % ||T1||/||T2|| : 4.5221 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 | | -0.837643 | | 1 1 | 3 2 | 24 | | 0.202602 | | 2 2 | 2 1 | 44 | | -0.303605 | | 3 3 | 2 1 | 54 | | -0.303605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.059932 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.050057 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.044350 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.044350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043184 -------------------------- 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 0.3565342704 9.7017910157 2 0.5552862115 15.1101064471 3 0.5674285305 15.4405157544 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.973459210452575 @@ 1 2 -459.774707269364797 @@ 1 3 -459.762564950372166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1475 % Double Excitation Contribution (+/-): 0.1717 % / 0.6808 % ||T1||/||T2|| : 10.7843 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 | | 0.902056 | | 1 1 | 2 2 | 23 | | 0.342117 | | 1 1 | 4 2 | 25 | | 0.216733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.024195 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020082 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.2326 % / 0.4862 % ||T1||/||T2|| : 11.7520 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 | | 0.665981 | | 3 3 | 1 1 | 53 | | 0.665981 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0630 % Double Excitation Contribution (+/-): 0.2041 % / 0.7329 % ||T1||/||T2|| : 10.2823 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 | | 0.308219 | | 1 1 | 2 2 | 23 | | -0.751810 | | 2 2 | 2 1 | 44 | | 0.339755 | | 3 3 | 2 1 | 54 | | 0.339755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020284 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.020388 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.020388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019360 ******************************************************************************* -------------------------- 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 0.2841898771 7.7331999353 2 0.4730165568 12.8714352652 3 0.5558050369 15.1242244050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.045803603710510 @@ 2 2 -459.856976924028118 @@ 2 3 -459.774188443942933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9299 % Double Excitation Contribution : 5.0701 % ||T1||/||T2|| : 4.3271 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 | | 0.934594 | | 1 2 | 2 1 | 22 | | 0.215065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.089016 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.047306 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.055416 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.054509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4791 % Double Excitation Contribution : 4.5209 % ||T1||/||T2|| : 4.5956 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 | | -0.215682 | | 1 2 | 2 1 | 22 | | 0.920996 | | 1 2 | 3 1 | 23 | | -0.204012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.058976 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.071007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7488 % Double Excitation Contribution : 4.2512 % ||T1||/||T2|| : 4.7458 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 | | 0.202818 | | 1 2 | 3 1 | 23 | | 0.951251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.041298 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.081495 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.041444 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.052376 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.041444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041237 ******************************************************************************* -------------------------- 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 0.2622180582 7.1353163272 2 0.4503206502 12.2538482291 3 0.5407432603 14.7143726136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.067775422692534 @@ 2 2 -459.879672830688662 @@ 2 3 -459.789250220595306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.1863 % / 1.0393 % ||T1||/||T2|| : 8.9772 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 | | 0.933796 | | 1 2 | 2 1 | 22 | | 0.276135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.037922 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.022363 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.2346 % / 0.9275 % ||T1||/||T2|| : 9.2225 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 | | -0.261671 | | 1 2 | 2 1 | 22 | | 0.906692 | | 1 2 | 3 1 | 23 | | -0.273170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.022456 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.028565 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8486 % Double Excitation Contribution (+/-): 0.2159 % / 0.9355 % ||T1||/||T2|| : 9.2657 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 | | 0.260806 | | 1 2 | 3 1 | 23 | | 0.949190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.025534 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.030190 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021460 ******************************************************************************* -------------------------- 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 0.2841898771 7.7331999353 2 0.4730165568 12.8714352652 3 0.5558050369 15.1242244050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.045803603710510 @@ 3 2 -459.856976924028118 @@ 3 3 -459.774188443942933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9299 % Double Excitation Contribution : 5.0701 % ||T1||/||T2|| : 4.3271 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 | | 0.934594 | | 1 3 | 2 1 | 26 | | 0.215065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.055416 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.054509 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.089016 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.047306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4791 % Double Excitation Contribution : 4.5209 % ||T1||/||T2|| : 4.5956 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 | | -0.215682 | | 1 3 | 2 1 | 26 | | 0.920996 | | 1 3 | 3 1 | 27 | | -0.204012 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.058976 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.071007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7488 % Double Excitation Contribution : 4.2512 % ||T1||/||T2|| : 4.7458 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 | | 0.202818 | | 1 3 | 3 1 | 27 | | 0.951251 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.041444 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.041298 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.052376 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.081495 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.041444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041237 ******************************************************************************* -------------------------- 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 0.2622180582 7.1353163272 2 0.4503206502 12.2538482291 3 0.5407432603 14.7143726136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.067775422692534 @@ 3 2 -459.879672830688662 @@ 3 3 -459.789250220595306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.1863 % / 1.0393 % ||T1||/||T2|| : 8.9772 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 | | 0.933796 | | 1 3 | 2 1 | 26 | | 0.276135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029259 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.037922 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.022363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.2346 % / 0.9275 % ||T1||/||T2|| : 9.2225 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 | | -0.261671 | | 1 3 | 2 1 | 26 | | 0.906692 | | 1 3 | 3 1 | 27 | | -0.273170 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.022456 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.028565 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8486 % Double Excitation Contribution (+/-): 0.2159 % / 0.9355 % ||T1||/||T2|| : 9.2657 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 | | 0.260806 | | 1 3 | 3 1 | 27 | | 0.949190 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.025534 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027015 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.030190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021460 ******************************************************************************* -------------------------- 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 0.6025926588 16.3973803608 2 0.6043882035 16.4462396168 3 0.6407109046 17.4346305914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.727400822041375 @@ 4 2 -459.725605277368857 @@ 4 3 -459.689282576287951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8969 % Double Excitation Contribution : 4.1031 % ||T1||/||T2|| : 4.8344 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 | | 0.685947 | | 3 2 | 1 1 | 9 | | 0.685947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.056858 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045489 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045489 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.056857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0817 % Double Excitation Contribution : 3.9183 % ||T1||/||T2|| : 4.9519 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 | | -0.681683 | | 3 2 | 1 1 | 9 | | 0.681683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.042847 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.042847 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.042847 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.042847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0060 % Double Excitation Contribution : 3.9940 % ||T1||/||T2|| : 4.9028 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 | | -0.680203 | | 3 2 | 2 1 | 10 | | 0.680200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009961 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009961 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011095 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011095 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009748 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009748 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012651 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.018346 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010807 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039423 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.016650 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009358 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039423 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009358 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.012351 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017947 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.012351 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017947 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039423 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.012351 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009358 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017947 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012651 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010807 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.018346 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039423 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.012351 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.016650 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009358 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017947 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.027726 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.013908 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.014185 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.027726 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.013908 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.014185 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.009764 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009147 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.027726 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.027726 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.013908 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.013908 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.014185 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.014186 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.009764 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009147 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.009764 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.009764 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009147 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009147 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011424 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009874 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013001 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026573 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.012023 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011424 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013808 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.008418 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.015196 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026573 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.009751 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008664 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009874 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.029373 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.010878 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.010211 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.008886 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016402 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008571 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008556 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016402 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009874 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026573 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.009751 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011424 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.014111 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.015467 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.013505 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.011665 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011401 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009751 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.010838 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010627 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.011979 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.010878 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016402 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.023254 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.017778 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.008234 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016402 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008057 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011261 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008664 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009874 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013001 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.014111 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.015467 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026573 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.012023 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.010838 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011424 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.010211 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.008887 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016402 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010627 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.023254 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.017778 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013808 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.008234 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008571 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008556 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.011979 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.010878 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.013506 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.011665 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011401 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.009751 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016402 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.029373 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.010878 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.008418 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.015196 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016402 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016402 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008057 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.007994 ******************************************************************************* -------------------------- 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 0.5838020288 15.8860613077 2 0.6055731440 16.4784834890 3 0.6152569286 16.7419926710 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.746191452066739 @@ 4 2 -459.724420336833361 @@ 4 3 -459.714736552280442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0423 % Double Excitation Contribution (+/-): 0.1730 % / 0.7847 % ||T1||/||T2|| : 10.1692 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 | | 0.686498 | | 3 2 | 1 1 | 9 | | 0.686498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.019996 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.019996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7945 % Double Excitation Contribution (+/-): 0.1840 % / 1.0215 % ||T1||/||T2|| : 9.0529 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 | | -0.693049 | | 3 2 | 1 1 | 9 | | 0.693049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027090 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0799 % Double Excitation Contribution (+/-): 0.1417 % / 0.7784 % ||T1||/||T2|| : 10.3772 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 | | 0.683707 | | 3 2 | 2 1 | 10 | | 0.683692 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019901 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019184 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 : -460.3299934808457010 Iter. 1: Coupled cluster CC3 energy : -460.3374976120136921 Iter. 2: Coupled cluster CC3 energy : -460.3378838919484224 Iter. 3: Coupled cluster CC3 energy : -460.3379960874166841 Iter. 4: Coupled cluster CC3 energy : -460.3380021034391234 Iter. 5: Coupled cluster CC3 energy : -460.3380008612716097 Iter. 6: Coupled cluster CC3 energy : -460.3380008039683844 Iter. 7: Coupled cluster CC3 energy : -460.3380007839671180 Iter. 8: Coupled cluster CC3 energy : -460.3380007471540125 Iter. 9: Coupled cluster CC3 energy : -460.3380007451444271 CC3 energy converged to within 0.10D-07 is -460.338000745144 Final 2-norm of the CC vector function: 2.08682035D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3299934808 Total CC3 energy: -460.3380007451 +--------------------------------------------+ ! 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= 0.620794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4539404657 12.3523484218 2 0.6006321835 16.3440331148 3 0.6188252648 16.8390920388 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.884060279400387 @@ 1 2 -459.737368561618268 @@ 1 3 -459.719175480364072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7222 % Double Excitation Contribution : 5.2778 % ||T1||/||T2|| : 4.2364 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 | | 0.939468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050475 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.073433 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.062002 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048301 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049224 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8663 % Double Excitation Contribution : 4.1337 % ||T1||/||T2|| : 4.8158 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 | | -0.686353 | | 3 3 | 1 1 | 53 | | 0.686353 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.055358 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.055358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4288 % Double Excitation Contribution : 5.5712 % ||T1||/||T2|| : 4.1170 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 | | -0.836264 | | 1 1 | 3 2 | 24 | | 0.199285 | | 2 2 | 2 1 | 44 | | -0.299698 | | 3 3 | 2 1 | 54 | | -0.299698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064836 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.060387 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.047857 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.047857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047207 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= 0.618825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453942 12.352395 2 0.600633 16.344066 3 0.618827 16.839146 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.719173510173050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7222 % Double Excitation Contribution : 5.2778 % ||T1||/||T2|| : 4.2364 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 | | 0.939469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050475 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.073433 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.062002 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048301 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049224 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8663 % Double Excitation Contribution : 4.1337 % ||T1||/||T2|| : 4.8158 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 | | -0.686353 | | 3 3 | 1 1 | 53 | | 0.686353 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.055358 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.055358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4288 % Double Excitation Contribution : 5.5712 % ||T1||/||T2|| : 4.1170 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 | | -0.836264 | | 1 1 | 3 2 | 24 | | 0.199284 | | 2 2 | 2 1 | 44 | | -0.299699 | | 3 3 | 2 1 | 54 | | -0.299699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064836 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.060387 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.047857 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.047857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047207 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= 0.600633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453971 12.353185 2 0.600657 16.344721 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.737343296662743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7282 % Double Excitation Contribution : 5.2718 % ||T1||/||T2|| : 4.2390 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 | | 0.939502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050447 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.073366 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061960 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048282 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049191 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194657 Printed all double excitations greater than 0.045921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8707 % Double Excitation Contribution : 4.1293 % ||T1||/||T2|| : 4.8184 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 | | -0.686369 | | 3 3 | 1 1 | 53 | | 0.686369 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.055325 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040641 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454189 12.359102 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454188 12.359097 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.883812258374178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7812 % Double Excitation Contribution : 5.2188 % ||T1||/||T2|| : 4.2616 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 | | 0.939785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050231 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.072676 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061667 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048021 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048969 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045689 -------------------------- 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= 0.567429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3561937397 9.6925247030 2 0.5544202967 15.0865437067 3 0.5663543043 15.4112845738 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.981807005487667 @@ 1 2 -459.783580448467944 @@ 1 3 -459.771646440826146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.1993 % / 0.7864 % ||T1||/||T2|| : 10.0225 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 | | 0.902157 | | 1 1 | 2 2 | 23 | | 0.340716 | | 1 1 | 4 2 | 25 | | 0.216021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026372 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021801 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1707 % Double Excitation Contribution (+/-): 0.2710 % / 0.5582 % ||T1||/||T2|| : 10.9358 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 | | 0.664582 | | 3 3 | 1 1 | 53 | | 0.664582 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.2442 % / 0.8476 % ||T1||/||T2|| : 9.5178 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 | | 0.307834 | | 1 1 | 2 2 | 23 | | -0.758288 | | 2 2 | 2 1 | 44 | | 0.327877 | | 3 3 | 2 1 | 54 | | 0.327877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.022727 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021931 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 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= 0.566354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356194 9.692520 2 0.554420 15.086544 3 0.566354 15.411282 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 -459.771646518664909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.1993 % / 0.7864 % ||T1||/||T2|| : 10.0225 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 | | 0.902157 | | 1 1 | 2 2 | 23 | | 0.340715 | | 1 1 | 4 2 | 25 | | 0.216021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026372 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021801 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1707 % Double Excitation Contribution (+/-): 0.2710 % / 0.5582 % ||T1||/||T2|| : 10.9358 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 | | 0.664582 | | 3 3 | 1 1 | 53 | | 0.664582 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.2442 % / 0.8476 % ||T1||/||T2|| : 9.5178 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 | | 0.307833 | | 1 1 | 2 2 | 23 | | -0.758289 | | 2 2 | 2 1 | 44 | | 0.327878 | | 3 3 | 2 1 | 54 | | 0.327878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.022727 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021931 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 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= 0.554420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356192 9.692464 2 0.554421 15.086550 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.783580234675412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.1993 % / 0.7864 % ||T1||/||T2|| : 10.0225 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 | | 0.902157 | | 1 1 | 2 2 | 23 | | 0.340715 | | 1 1 | 4 2 | 25 | | 0.216021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026372 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021801 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1707 % Double Excitation Contribution (+/-): 0.2710 % / 0.5582 % ||T1||/||T2|| : 10.9358 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 | | 0.664582 | | 3 3 | 1 1 | 53 | | 0.664582 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018213 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356347 9.696689 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356347 9.696689 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.981653953281068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.1972 % / 0.7785 % ||T1||/||T2|| : 10.0743 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 | | 0.902207 | | 1 1 | 2 2 | 23 | | 0.340713 | | 1 1 | 4 2 | 25 | | 0.216030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026213 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021688 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 ******************************************************************************* -------------------------- 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= 0.555805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2807937003 7.6407852623 2 0.4708138327 12.8114960934 3 0.5534349212 15.0597302765 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.057207044855147 @@ 2 2 -459.867186912426803 @@ 2 3 -459.784565823923629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9057 % Double Excitation Contribution : 6.0943 % ||T1||/||T2|| : 3.9254 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 | | 0.928528 | | 1 2 | 2 1 | 22 | | 0.217657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105961 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.053026 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059962 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.060510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5919 % Double Excitation Contribution : 5.4081 % ||T1||/||T2|| : 4.1822 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 | | -0.216484 | | 1 2 | 2 1 | 22 | | 0.916492 | | 1 2 | 3 1 | 23 | | -0.203000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071508 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.048713 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.079265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9802 % Double Excitation Contribution : 5.0198 % ||T1||/||T2|| : 4.3498 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 | | 0.203958 | | 1 2 | 3 1 | 23 | | 0.947085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.054872 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088487 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044810 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= 0.553435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280797 7.640863 2 0.470815 12.811515 3 0.553436 15.059772 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.784564272886485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9057 % Double Excitation Contribution : 6.0943 % ||T1||/||T2|| : 3.9254 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 | | 0.928530 | | 1 2 | 2 1 | 22 | | 0.217649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105961 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.053026 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059962 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5919 % Double Excitation Contribution : 5.4081 % ||T1||/||T2|| : 4.1822 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 | | -0.216472 | | 1 2 | 2 1 | 22 | | 0.916495 | | 1 2 | 3 1 | 23 | | -0.202997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071508 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.048713 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.079265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9802 % Double Excitation Contribution : 5.0198 % ||T1||/||T2|| : 4.3498 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 | | 0.203949 | | 1 2 | 3 1 | 23 | | 0.947087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.054871 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088487 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044810 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= 0.470815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280934 7.644612 2 0.470898 12.813787 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.867102707904962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9428 % Double Excitation Contribution : 6.0572 % ||T1||/||T2|| : 3.9382 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 | | 0.928778 | | 1 2 | 2 1 | 22 | | 0.217470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105314 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.052855 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059828 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.060236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6255 % Double Excitation Contribution : 5.3745 % ||T1||/||T2|| : 4.1960 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 | | -0.216356 | | 1 2 | 2 1 | 22 | | 0.916703 | | 1 2 | 3 1 | 23 | | -0.203003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071021 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.048447 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.078933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194551 Printed all double excitations greater than 0.046366 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281234 7.652768 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281234 7.652759 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.056767012434079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0163 % Double Excitation Contribution : 5.9837 % ||T1||/||T2|| : 3.9638 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 | | 0.929257 | | 1 2 | 2 1 | 22 | | 0.217148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.104028 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.052501 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059559 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.059715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193924 Printed all double excitations greater than 0.048923 ******************************************************************************* -------------------------- 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= 0.540743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2599335105 7.0731506237 2 0.4488232932 12.2131030725 3 0.5387378254 14.6598019542 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.078067234628975 @@ 2 2 -459.889177451986427 @@ 2 3 -459.799262919790010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5305 % Double Excitation Contribution (+/-): 0.2244 % / 1.2451 % ||T1||/||T2|| : 8.1884 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 | | 0.932188 | | 1 2 | 2 1 | 22 | | 0.277080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.045267 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.025020 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.3039 % / 1.1185 % ||T1||/||T2|| : 8.3248 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 | | -0.261690 | | 1 2 | 2 1 | 22 | | 0.906203 | | 1 2 | 3 1 | 23 | | -0.271207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028051 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.034241 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.024618 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.026202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.2648 % / 1.1481 % ||T1||/||T2|| : 8.3534 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 | | 0.260675 | | 1 2 | 3 1 | 23 | | 0.947950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.035866 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.033120 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 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= 0.538738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259933 7.073135 2 0.448821 12.213048 3 0.538737 14.659780 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.799263714230904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5305 % Double Excitation Contribution (+/-): 0.2244 % / 1.2451 % ||T1||/||T2|| : 8.1883 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 | | 0.932190 | | 1 2 | 2 1 | 22 | | 0.277071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.045267 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.025020 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.3039 % / 1.1185 % ||T1||/||T2|| : 8.3248 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 | | -0.261678 | | 1 2 | 2 1 | 22 | | 0.906209 | | 1 2 | 3 1 | 23 | | -0.271200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028051 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.034241 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.024618 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.026202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.2648 % / 1.1480 % ||T1||/||T2|| : 8.3534 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 | | 0.260665 | | 1 2 | 3 1 | 23 | | 0.947954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.035865 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.033120 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 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= 0.448821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260051 7.076359 2 0.448888 12.214874 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.889112378777384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5400 % Double Excitation Contribution (+/-): 0.2228 % / 1.2372 % ||T1||/||T2|| : 8.2154 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 | | 0.932296 | | 1 2 | 2 1 | 22 | | 0.276921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.044972 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.024939 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5884 % Double Excitation Contribution (+/-): 0.3008 % / 1.1107 % ||T1||/||T2|| : 8.3572 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 | | -0.261579 | | 1 2 | 2 1 | 22 | | 0.906309 | | 1 2 | 3 1 | 23 | | -0.271166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.027810 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.034018 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.024481 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.026089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023762 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260286 7.082741 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260286 7.082741 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.077714780013537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5578 % Double Excitation Contribution (+/-): 0.2202 % / 1.2220 % ||T1||/||T2|| : 8.2668 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 | | 0.932476 | | 1 2 | 2 1 | 22 | | 0.276674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.044375 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.024769 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024018 ******************************************************************************* -------------------------- 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= 0.555805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2807937003 7.6407852623 2 0.4708138327 12.8114960934 3 0.5534349212 15.0597302765 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.057207044855147 @@ 3 2 -459.867186912426803 @@ 3 3 -459.784565823923629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9057 % Double Excitation Contribution : 6.0943 % ||T1||/||T2|| : 3.9254 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 | | 0.928528 | | 1 3 | 2 1 | 26 | | 0.217657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059962 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.060510 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105961 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.053026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5919 % Double Excitation Contribution : 5.4081 % ||T1||/||T2|| : 4.1822 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 | | -0.216484 | | 1 3 | 2 1 | 26 | | 0.916492 | | 1 3 | 3 1 | 27 | | -0.203000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.048713 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071508 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.079265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9802 % Double Excitation Contribution : 5.0198 % ||T1||/||T2|| : 4.3498 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 | | 0.203958 | | 1 3 | 3 1 | 27 | | 0.947085 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.054872 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058971 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044810 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= 0.553435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280797 7.640863 2 0.470815 12.811515 3 0.553436 15.059772 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.784564272886485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9057 % Double Excitation Contribution : 6.0943 % ||T1||/||T2|| : 3.9254 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 | | 0.928530 | | 1 3 | 2 1 | 26 | | 0.217649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059962 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.060511 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105961 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.053026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5919 % Double Excitation Contribution : 5.4081 % ||T1||/||T2|| : 4.1822 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 | | -0.216472 | | 1 3 | 2 1 | 26 | | 0.916495 | | 1 3 | 3 1 | 27 | | -0.202997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.048713 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071508 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.079265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9802 % Double Excitation Contribution : 5.0198 % ||T1||/||T2|| : 4.3498 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 | | 0.203949 | | 1 3 | 3 1 | 27 | | 0.947087 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.054871 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058971 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044810 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= 0.470815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280934 7.644612 2 0.470898 12.813787 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.867102707904962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9428 % Double Excitation Contribution : 6.0572 % ||T1||/||T2|| : 3.9382 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 | | 0.928778 | | 1 3 | 2 1 | 26 | | 0.217470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059828 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.060236 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105314 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.052855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6255 % Double Excitation Contribution : 5.3745 % ||T1||/||T2|| : 4.1960 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 | | -0.216356 | | 1 3 | 2 1 | 26 | | 0.916703 | | 1 3 | 3 1 | 27 | | -0.203003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.048447 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071021 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.078933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194551 Printed all double excitations greater than 0.046366 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281234 7.652768 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281234 7.652759 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.056767012434022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0163 % Double Excitation Contribution : 5.9837 % ||T1||/||T2|| : 3.9638 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 | | 0.929257 | | 1 3 | 2 1 | 26 | | 0.217148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059559 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.059715 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.104028 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.052501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193924 Printed all double excitations greater than 0.048923 ******************************************************************************* -------------------------- 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= 0.540743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2599335105 7.0731506237 2 0.4488232932 12.2131030725 3 0.5387378254 14.6598019542 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.078067234628975 @@ 3 2 -459.889177451986427 @@ 3 3 -459.799262919790010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5305 % Double Excitation Contribution (+/-): 0.2244 % / 1.2451 % ||T1||/||T2|| : 8.1884 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 | | 0.932188 | | 1 3 | 2 1 | 26 | | 0.277080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032845 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.045267 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.025020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.3039 % / 1.1185 % ||T1||/||T2|| : 8.3248 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 | | -0.261690 | | 1 3 | 2 1 | 26 | | 0.906203 | | 1 3 | 3 1 | 27 | | -0.271207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.024618 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028051 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.034241 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.026202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.2648 % / 1.1481 % ||T1||/||T2|| : 8.3534 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 | | 0.260675 | | 1 3 | 3 1 | 27 | | 0.947950 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.035866 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030348 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.033120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 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= 0.538738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259933 7.073135 2 0.448821 12.213048 3 0.538737 14.659780 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.799263714230847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5305 % Double Excitation Contribution (+/-): 0.2244 % / 1.2451 % ||T1||/||T2|| : 8.1883 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 | | 0.932190 | | 1 3 | 2 1 | 26 | | 0.277071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032845 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.045267 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.025020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.3039 % / 1.1185 % ||T1||/||T2|| : 8.3248 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 | | -0.261678 | | 1 3 | 2 1 | 26 | | 0.906209 | | 1 3 | 3 1 | 27 | | -0.271200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.024618 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028051 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.034241 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.026202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.2648 % / 1.1480 % ||T1||/||T2|| : 8.3534 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 | | 0.260665 | | 1 3 | 3 1 | 27 | | 0.947954 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.035865 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030348 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.033120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 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= 0.448821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260051 7.076359 2 0.448888 12.214874 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.889112378777384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5400 % Double Excitation Contribution (+/-): 0.2228 % / 1.2372 % ||T1||/||T2|| : 8.2154 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 | | 0.932296 | | 1 3 | 2 1 | 26 | | 0.276921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032678 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.044972 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5884 % Double Excitation Contribution (+/-): 0.3008 % / 1.1107 % ||T1||/||T2|| : 8.3572 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 | | -0.261579 | | 1 3 | 2 1 | 26 | | 0.906309 | | 1 3 | 3 1 | 27 | | -0.271166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.024481 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.027810 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.034018 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.026089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023762 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260286 7.082741 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260286 7.082741 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.077714780013537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5578 % Double Excitation Contribution (+/-): 0.2202 % / 1.2220 % ||T1||/||T2|| : 8.2668 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 | | 0.932476 | | 1 3 | 2 1 | 26 | | 0.276674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032382 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.044375 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.024769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024018 ******************************************************************************* -------------------------- 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= 0.640711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6006083446 16.3433844252 2 0.6025503111 16.3962280208 3 0.6396612064 17.4060668511 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.737392400522481 @@ 4 2 -459.735450434059544 @@ 4 3 -459.698339538762696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1208 % Double Excitation Contribution : 4.8792 % ||T1||/||T2|| : 4.4153 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 | | 0.683682 | | 3 2 | 1 1 | 9 | | 0.683682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059958 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050402 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050402 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4559 % Double Excitation Contribution : 4.5441 % ||T1||/||T2|| : 4.5833 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 | | -0.680102 | | 3 2 | 1 1 | 9 | | 0.680102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.047622 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047622 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047622 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.047622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4656 % Double Excitation Contribution : 4.5344 % ||T1||/||T2|| : 4.5884 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 | | -0.678778 | | 3 2 | 2 1 | 10 | | 0.678778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010017 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010017 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011367 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011367 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009758 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009758 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.013902 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.019871 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010904 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041362 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.017068 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009510 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041362 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009510 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.013184 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018205 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.013184 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018205 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041362 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.013184 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009510 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018205 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.013902 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010904 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.019871 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041362 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.013184 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.017068 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009510 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018205 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.032726 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.016131 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.015939 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.032726 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.016131 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.015939 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010231 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009415 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.032726 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.032726 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.016131 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.016131 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.015939 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.015939 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010231 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009415 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010231 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010231 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009415 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009415 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011517 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010854 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012936 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.027988 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.012473 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011517 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014804 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009291 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.016656 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.027988 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010411 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009444 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010854 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.031728 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012680 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011359 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009078 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016466 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008666 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008712 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016466 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010854 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.027988 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010411 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011517 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015206 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.016646 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.017143 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014126 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012991 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010411 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011326 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010720 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013754 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012680 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016466 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.025532 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.019239 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009013 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016466 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011412 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009444 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010854 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012936 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015206 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.016646 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.027988 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.012473 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011326 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011517 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011359 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009078 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016466 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010720 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.025532 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.019239 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014805 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009013 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008666 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008712 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013754 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012680 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.017143 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014126 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012991 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010411 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016466 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.031728 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012680 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009291 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.016656 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016466 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016466 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.008518 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= 0.639661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600609 16.343409 2 0.602551 16.396246 3 0.639662 17.406087 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 -459.698338803823219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1208 % Double Excitation Contribution : 4.8792 % ||T1||/||T2|| : 4.4153 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 | | 0.683682 | | 3 2 | 1 1 | 9 | | 0.683682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059958 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050402 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050402 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4559 % Double Excitation Contribution : 4.5441 % ||T1||/||T2|| : 4.5833 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 | | -0.680102 | | 3 2 | 1 1 | 9 | | 0.680102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.047622 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047622 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047622 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.047622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4656 % Double Excitation Contribution : 4.5344 % ||T1||/||T2|| : 4.5884 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 | | -0.678779 | | 3 2 | 2 1 | 10 | | 0.678778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010017 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010017 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011367 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011367 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009758 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009758 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.013902 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.019871 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010904 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041362 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.017068 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009510 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041362 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009510 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.013184 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018205 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.013184 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018205 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041362 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.013184 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009510 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018205 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.013902 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010904 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.019871 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041362 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.013184 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.017068 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009510 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018205 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.032726 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.016131 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.015939 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.032726 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.016131 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.015939 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010231 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009415 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.032726 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.032726 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.016131 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.016131 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.015939 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.015939 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010231 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009415 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010231 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010231 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009415 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009415 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011517 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010854 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012936 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.027988 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.012473 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011517 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014805 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009291 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.016656 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.027988 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010411 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009444 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010854 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.031728 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012680 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011359 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009078 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016466 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008666 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008712 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016466 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010854 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.027988 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010411 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011517 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015206 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.016646 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.017143 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014126 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012991 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010411 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011326 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010720 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013754 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012680 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016466 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.025532 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.019239 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009013 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016466 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011412 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009444 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010854 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012936 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015206 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.016646 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.027988 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.012473 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011326 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011517 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011359 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009078 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016466 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010720 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.025532 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.019239 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014805 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009013 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008666 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008712 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013754 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012680 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.017143 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014126 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012991 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010411 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016466 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.031728 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012680 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009291 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.016656 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016466 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016466 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.008518 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= 0.602551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600654 16.344627 2 0.602589 16.397277 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.735411891136437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 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 | | 0.683738 | | 3 2 | 1 1 | 9 | | 0.683738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059906 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050340 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050340 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4642 % Double Excitation Contribution : 4.5358 % ||T1||/||T2|| : 4.5877 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 | | -0.680132 | | 3 2 | 1 1 | 9 | | 0.680132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.047561 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047561 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047561 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.047561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042595 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600656 16.344670 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 -459.737345141614696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 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 | | 0.683738 | | 3 2 | 1 1 | 9 | | 0.683738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059906 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050340 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050340 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044110 ******************************************************************************* -------------------------- 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= 0.615257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5823151515 15.8456013200 2 0.6039119977 16.4332813981 3 0.6145794275 16.7235569289 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.755685593596866 @@ 4 2 -459.734088747457690 @@ 4 3 -459.723421317655493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.2027 % / 0.9150 % ||T1||/||T2|| : 9.4061 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 | | 0.687612 | | 3 2 | 1 1 | 9 | | 0.687612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022443 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.2255 % / 1.3034 % ||T1||/||T2|| : 8.0254 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 | | -0.692795 | | 3 2 | 1 1 | 9 | | 0.692795 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.026155 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028851 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9380 % Double Excitation Contribution (+/-): 0.1669 % / 0.8951 % ||T1||/||T2|| : 9.6520 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 | | 0.683917 | | 3 2 | 2 1 | 10 | | 0.683917 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020917 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020611 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= 0.614579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582315 15.845600 2 0.603912 16.433278 3 0.614579 16.723558 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 -459.723421260340899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.2027 % / 0.9150 % ||T1||/||T2|| : 9.4061 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 | | 0.687612 | | 3 2 | 1 1 | 9 | | 0.687612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022443 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.2255 % / 1.3034 % ||T1||/||T2|| : 8.0254 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 | | -0.692795 | | 3 2 | 1 1 | 9 | | 0.692795 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.026155 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028851 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9380 % Double Excitation Contribution (+/-): 0.1669 % / 0.8951 % ||T1||/||T2|| : 9.6520 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 | | 0.683918 | | 3 2 | 2 1 | 10 | | 0.683917 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020917 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020611 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= 0.603912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582315 15.845584 2 0.603910 16.433228 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.734090700650086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.2027 % / 0.9150 % ||T1||/||T2|| : 9.4061 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 | | 0.687612 | | 3 2 | 1 1 | 9 | | 0.687612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022443 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.2255 % / 1.3034 % ||T1||/||T2|| : 8.0254 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 | | -0.692795 | | 3 2 | 1 1 | 9 | | 0.692795 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.026155 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028851 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582344 15.846392 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 -459.755656527005442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8841 % Double Excitation Contribution (+/-): 0.2023 % / 0.9136 % ||T1||/||T2|| : 9.4136 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 | | 0.687619 | | 3 2 | 1 1 | 9 | | 0.687619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022419 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021127 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1052509305 Total MP2 energy: -460.3098356028 Total CC2 energy: -460.3104649665 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4601504 | 12.52133 | 100991.337 | 97.05 | | ^1A1 | 2 | 0.6081411 | 16.54836 | 133471.532 | 97.79 | | ^1A1 | 3 | 0.6266509 | 17.05204 | 137533.969 | 97.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3594055 | 9.77992 | 78880.390 | 99.40 | | ^3A1 | 2 | 0.5574590 | 15.16923 | 122348.102 | 99.49 | | ^3A1 | 3 | 0.5705162 | 15.52454 | 125213.840 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2884754 | 7.84981 | 63313.021 | 96.71 | | ^1B1 | 2 | 0.4766571 | 12.97050 | 104614.145 | 96.76 | | ^1B1 | 3 | 0.5607322 | 15.25830 | 123066.484 | 97.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2649547 | 7.20978 | 58150.833 | 99.12 | | ^3B1 | 2 | 0.4527916 | 12.32109 | 99376.275 | 99.07 | | ^3B1 | 3 | 0.5445413 | 14.81772 | 119512.999 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2884754 | 7.84981 | 63313.021 | 96.71 | | ^1B2 | 2 | 0.4766571 | 12.97050 | 104614.145 | 96.76 | | ^1B2 | 3 | 0.5607322 | 15.25830 | 123066.484 | 97.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2649547 | 7.20978 | 58150.833 | 99.12 | | ^3B2 | 2 | 0.4527916 | 12.32109 | 99376.275 | 99.07 | | ^3B2 | 3 | 0.5445413 | 14.81772 | 119512.999 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6081413 | 16.54837 | 133471.581 | 97.38 | | ^1A2 | 2 | 0.6103968 | 16.60974 | 133966.616 | 97.51 | | ^1A2 | 3 | 0.6483111 | 17.64144 | 142287.838 | 97.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5875508 | 15.98807 | 128952.485 | 99.32 | | ^3A2 | 2 | 0.6122401 | 16.65990 | 134371.162 | 99.20 | | ^3A2 | 3 | 0.6199207 | 16.86890 | 136056.859 | 99.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8503145736 2 ^1A1 -459.7023239153 3 ^1A1 -459.6838140886 1 ^3A1 -459.9510594623 2 ^3A1 -459.7530059890 3 ^3A1 -459.7399487273 1 ^1B1 -460.0219896130 2 ^1B1 -459.8338078468 3 ^1B1 -459.7497328003 1 ^3B1 -460.0455102754 2 ^3B1 -459.8576733361 3 ^3B1 -459.7659236707 1 ^1B2 -460.0219896130 2 ^1B2 -459.8338078468 3 ^1B2 -459.7497328003 1 ^3B2 -460.0455102754 2 ^3B2 -459.8576733361 3 ^3B2 -459.7659236707 1 ^1A2 -459.7023236916 2 ^1A2 -459.7000681468 3 ^1A2 -459.6621538659 1 ^3A2 -459.7229142072 2 ^3A2 -459.6982248985 3 ^3A2 -459.6905442983 Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3104649665 Total CCSD energy: -460.3299934808 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4566668 | 12.42654 | 100226.781 | 95.57 | | ^1A1 | 2 | 0.6025926 | 16.39738 | 132253.798 | 96.51 | | ^1A1 | 3 | 0.6207944 | 16.89267 | 136248.612 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3565343 | 9.70179 | 78250.227 | 99.15 | | ^3A1 | 2 | 0.5552862 | 15.11011 | 121871.235 | 99.28 | | ^3A1 | 3 | 0.5674285 | 15.44052 | 124536.166 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2841899 | 7.73320 | 62372.468 | 94.93 | | ^1B1 | 2 | 0.4730166 | 12.87144 | 103815.133 | 95.48 | | ^1B1 | 3 | 0.5558050 | 15.12422 | 121985.104 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2622181 | 7.13532 | 57550.211 | 98.77 | | ^3B1 | 2 | 0.4503207 | 12.25385 | 98833.958 | 98.84 | | ^3B1 | 3 | 0.5407433 | 14.71437 | 118679.427 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2841899 | 7.73320 | 62372.468 | 94.93 | | ^1B2 | 2 | 0.4730166 | 12.87144 | 103815.133 | 95.48 | | ^1B2 | 3 | 0.5558050 | 15.12422 | 121985.104 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2622181 | 7.13532 | 57550.211 | 98.77 | | ^3B2 | 2 | 0.4503207 | 12.25385 | 98833.958 | 98.84 | | ^3B2 | 3 | 0.5407433 | 14.71437 | 118679.427 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6025927 | 16.39738 | 132253.800 | 95.90 | | ^1A2 | 2 | 0.6043882 | 16.44624 | 132647.877 | 96.08 | | ^1A2 | 3 | 0.6407109 | 17.43463 | 140619.788 | 96.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5838020 | 15.88606 | 128129.734 | 99.04 | | ^3A2 | 2 | 0.6055731 | 16.47848 | 132907.941 | 98.79 | | ^3A2 | 3 | 0.6152569 | 16.74199 | 135033.286 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8733266613 2 ^1A1 -459.7274008350 3 ^1A1 -459.7091991193 1 ^3A1 -459.9734592105 2 ^3A1 -459.7747072694 3 ^3A1 -459.7625649504 1 ^1B1 -460.0458036037 2 ^1B1 -459.8569769240 3 ^1B1 -459.7741884439 1 ^3B1 -460.0677754227 2 ^3B1 -459.8796728307 3 ^3B1 -459.7892502206 1 ^1B2 -460.0458036037 2 ^1B2 -459.8569769240 3 ^1B2 -459.7741884439 1 ^3B2 -460.0677754227 2 ^3B2 -459.8796728307 3 ^3B2 -459.7892502206 1 ^1A2 -459.7274008220 2 ^1A2 -459.7256052774 3 ^1A2 -459.6892825763 1 ^3A2 -459.7461914521 2 ^3A2 -459.7244203368 3 ^3A2 -459.7147365523 Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3299934808 Total CC3 energy: -460.3380007451 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4541885 | 12.35910 | 99682.850 | 94.78 | | ^1A1 | 2 | 0.6006574 | 16.34472 | 131829.071 | 95.87 | | ^1A1 | 3 | 0.6188272 | 16.83915 | 135816.878 | 94.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3563468 | 9.69669 | 78209.080 | 99.02 | | ^3A1 | 2 | 0.5544205 | 15.08655 | 121681.236 | 99.17 | | ^3A1 | 3 | 0.5663542 | 15.41128 | 124300.384 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2812337 | 7.65276 | 61723.669 | 94.02 | | ^1B1 | 2 | 0.4708980 | 12.81379 | 103350.172 | 94.63 | | ^1B1 | 3 | 0.5534365 | 15.05977 | 121465.265 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2602860 | 7.08274 | 57126.166 | 98.56 | | ^3B1 | 2 | 0.4488884 | 12.21487 | 98519.608 | 98.59 | | ^3B1 | 3 | 0.5387370 | 14.65978 | 118239.110 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2812337 | 7.65276 | 61723.669 | 94.02 | | ^1B2 | 2 | 0.4708980 | 12.81379 | 103350.172 | 94.63 | | ^1B2 | 3 | 0.5534365 | 15.05977 | 121465.265 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2602860 | 7.08274 | 57126.166 | 98.56 | | ^3B2 | 2 | 0.4488884 | 12.21487 | 98519.608 | 98.59 | | ^3B2 | 3 | 0.5387370 | 14.65978 | 118239.110 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6006556 | 16.34467 | 131828.666 | 95.14 | | ^1A2 | 2 | 0.6025889 | 16.39728 | 132252.965 | 95.46 | | ^1A2 | 3 | 0.6396619 | 17.40609 | 140389.567 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5823442 | 15.84639 | 127809.781 | 98.88 | | ^3A2 | 2 | 0.6039100 | 16.43323 | 132542.933 | 98.47 | | ^3A2 | 3 | 0.6145795 | 16.72356 | 134884.605 | 98.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8838122584 2 ^1A1 -459.7373432967 3 ^1A1 -459.7191735102 1 ^3A1 -459.9816539533 2 ^3A1 -459.7835802347 3 ^3A1 -459.7716465187 1 ^1B1 -460.0567670124 2 ^1B1 -459.8671027079 3 ^1B1 -459.7845642729 1 ^3B1 -460.0777147800 2 ^3B1 -459.8891123788 3 ^3B1 -459.7992637142 1 ^1B2 -460.0567670124 2 ^1B2 -459.8671027079 3 ^1B2 -459.7845642729 1 ^3B2 -460.0777147800 2 ^3B2 -459.8891123788 3 ^3B2 -459.7992637142 1 ^1A2 -459.7373451416 2 ^1A2 -459.7354118911 3 ^1A2 -459.6983388038 1 ^3A2 -459.7556565270 2 ^3A2 -459.7340907007 3 ^3A2 -459.7234212603 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 920.668 254.334 Date and time (Linux) : Thu Jan 16 08:42:48 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 minutes 21 seconds Total wall time used in DALTON: 4 minutes 15 seconds Date and time (Linux) : Thu Jan 16 08:42:48 2020 Host name : nazare094.cluster