************************************************************************ *************** 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 10:20:11 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 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 *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 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.09524518 Isotope 1 1 : 0.00000000 0.00000000 -3.30475482 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 -3.3047548248 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.171068 0.000000 1.000000 0.000000 IC 3.171068 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 159371.86 MHz ( 5.316073 cm-1) @ Nuclear repulsion energy : 5.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.68558685 -4.28433414 -14.29100042 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254775 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.28 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.12 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 -104.884254 -10.683553 -8.072298 -2.401727 -0.655910 -0.340408 -0.222224 -0.194063 -0.021712 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 10:20:11 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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.960920881 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004074 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.020756765 2.47D-01 -5.98D-02 5 2 2 0 Virial theorem: -V/T = 1.999975 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.024654639 7.32D-02 -3.90D-03 5 2 2 0 Virial theorem: -V/T = 2.001229 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.025104167 1.67D-02 -4.50D-04 5 2 2 0 Virial theorem: -V/T = 2.000854 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.025161506 4.71D-03 -5.73D-05 5 2 2 0 Virial theorem: -V/T = 2.000878 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.025166220 1.32D-03 -4.71D-06 5 2 2 0 Virial theorem: -V/T = 2.000885 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.025166485 1.20D-04 -2.64D-07 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.025166487 2.82D-05 -2.13D-09 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.025166487 4.75D-06 -9.98D-11 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.025166487 8.14D-07 -2.44D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.025166487043 8.14D-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 -104.86326378 -10.58057066 -8.04701869 -1.06080413 -0.51995420 0.00394378 0.30891797 0.36740547 0.48767616 0.66847168 0.74135727 1.25589185 1.45861513 1.77372966 1.89461525 2.24198140 2.24911507 2.39451476 2.70117982 3.38598747 4.01488012 4.32137802 4.67164410 4.69367177 5.46733042 2 B1 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036 1.73495497 2.25674772 2.37453231 2.41785811 3.60945807 3.90024753 4.36546608 3 B2 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036 1.73495497 2.25674772 2.37453231 2.41785811 3.60945807 3.90024753 4.36546608 4 A2 0.66847168 2.24198140 2.39451476 3.38598747 E(LUMO) : 0.00394378 au (symmetry 1) - E(HOMO) : -0.46517200 au (symmetry 2) ------------------------------------------ gap : 0.46911578 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.025166487043 @ Nuclear repulsion: 5.000000000000 @ Electronic energy: -465.025166487043 @ Final gradient norm: 0.000000814159 Date and time (Linux) : Thu Jan 16 10:20:11 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 0.0001 -0.0002 0.1250 0.5349 0.6765 -0.0973 2 H :s -0.0000 -0.0003 0.0002 -0.0131 0.0059 -0.1694 1.8151 3 H :s -0.0000 -0.0004 -0.0001 -0.0324 -0.0426 0.6891 -1.6508 5 H :pz -0.0000 -0.0003 0.0000 0.0122 0.0349 -0.0162 -0.0054 6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749 7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749 8 H :dzz -0.0000 -0.0001 -0.0001 0.0016 0.0008 0.0072 -0.0784 9 Cl :s 1.0000 0.0006 0.0002 -0.0016 0.0009 0.0061 -0.0072 10 Cl :s -0.0001 -0.9949 0.0041 -0.0138 0.0017 0.0351 -0.0680 11 Cl :s -0.0004 0.0117 -0.0016 0.9458 -0.1541 -0.1268 -0.1068 12 Cl :s 0.0000 -0.0044 -0.0011 0.0053 0.0005 0.0446 0.2187 13 Cl :s 0.0002 0.0022 0.0007 0.0123 -0.0757 -0.5402 -0.3739 14 Cl :pz -0.0000 0.0041 1.0063 -0.0033 -0.0027 -0.1053 -0.0012 15 Cl :pz 0.0001 0.0018 0.0242 -0.0221 -0.7414 0.2273 0.1725 16 Cl :pz -0.0000 -0.0001 -0.0083 0.0085 0.0155 0.1526 0.0018 17 Cl :pz -0.0000 -0.0011 -0.0112 0.0063 0.0291 0.5248 -0.1387 18 Cl :dxx 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269 19 Cl :dyy 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0036 0.0123 0.0180 0.0655 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981 23 Cl :dzz 0.0000 -0.0016 0.0002 0.0044 0.0296 0.0642 0.2371 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0001 -0.0022 0.0166 0.0014 Orbital 8 9 10 11 12 13 14 1 H :s 0.0942 -0.1837 0.0000 -0.1229 1.2301 0.7920 -4.9620 2 H :s -0.4089 -0.0468 -0.0000 0.9307 -0.8181 -0.6360 5.3270 3 H :s 0.6638 1.3209 -0.0000 -0.3259 0.7333 -0.3644 1.2818 4 H :pz -0.0014 -0.0201 0.0000 0.0241 -0.0969 -0.0276 0.0092 5 H :pz -0.0705 0.1662 -0.0000 -0.4924 1.4116 0.2486 0.0899 6 H :dxx 0.0175 0.0074 -0.0039 -0.0387 0.0706 0.0417 -0.3071 7 H :dyy 0.0175 0.0074 0.0039 -0.0387 0.0706 0.0417 -0.3071 8 H :dzz 0.0127 -0.0078 0.0000 -0.0350 0.0492 0.0569 -0.3784 9 Cl :s 0.0196 0.0363 0.0000 -0.0005 0.0190 0.2250 -0.0001 10 Cl :s 0.0448 0.2064 0.0000 -0.0137 0.0574 1.8833 -0.0086 11 Cl :s 0.3694 0.5233 0.0000 0.0324 -0.1336 5.0698 -0.0632 12 Cl :s 1.3611 0.7602 -0.0000 0.2111 0.7764 -2.4945 0.1025 13 Cl :s -5.9316 -4.1583 -0.0000 -0.7144 -3.8952 4.0761 -0.3804 14 Cl :pz 0.4200 -1.2385 0.0000 -0.6183 -0.2467 -0.4458 -2.5618 15 Cl :pz 1.6843 -4.8225 0.0000 -2.3365 -0.5495 -1.3309 -8.0471 16 Cl :pz -0.5871 1.7300 -0.0000 0.8756 0.3802 0.6993 3.9592 17 Cl :pz -1.0192 3.7605 -0.0000 1.4132 1.2962 0.5543 3.8071 18 Cl :dxx 0.2186 0.0912 -0.0824 0.0853 0.1583 -0.4733 0.0245 19 Cl :dyy 0.2186 0.0912 0.0824 0.0853 0.1583 -0.4733 0.0245 20 Cl :dzz 0.2146 0.1439 -0.0000 -0.0745 0.0468 -0.4580 -0.0067 21 Cl :dxx 1.0016 0.5687 -0.4462 0.3381 0.8440 -1.7446 0.1110 22 Cl :dyy 1.0016 0.5687 0.4462 0.3381 0.8440 -1.7446 0.1110 23 Cl :dzz 1.0084 0.6600 -0.0000 -0.2168 0.1260 -1.8313 -0.0503 24 Cl :fxxz -0.0644 0.1838 0.0020 0.1060 0.0562 0.0970 0.4386 25 Cl :fyyz -0.0644 0.1838 -0.0020 0.1060 0.0562 0.0970 0.4386 26 Cl :fzzz -0.0672 0.1870 -0.0000 0.0900 0.0295 0.0802 0.5045 Orbital 15 1 H :s -4.5498 2 H :s 5.3578 3 H :s 0.8549 4 H :pz -0.0579 5 H :pz 0.8406 6 H :dxx -0.2986 7 H :dyy -0.2986 8 H :dzz -0.3059 9 Cl :s 0.0430 10 Cl :s 0.3524 11 Cl :s 0.9302 12 Cl :s -0.5263 13 Cl :s 0.9580 14 Cl :pz 3.4114 15 Cl :pz 11.0154 16 Cl :pz -5.2337 17 Cl :pz -4.5791 18 Cl :dxx -0.0468 19 Cl :dyy -0.0468 20 Cl :dzz -0.1417 21 Cl :dxx -0.3230 22 Cl :dyy -0.3230 23 Cl :dzz -0.7304 24 Cl :fxxz -0.5646 25 Cl :fyyz -0.5646 26 Cl :fzzz -0.6255 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005 2 H :px 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485 3 H :dxz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291 4 Cl :px 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801 5 Cl :px 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604 6 Cl :px -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206 7 Cl :px -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552 8 Cl :dxz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062 9 Cl :dxz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892 10 Cl :fxxx -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 11 Cl :fxyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 12 Cl :fxzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268 Orbital 8 9 10 11 12 1 H :px 0.0056 0.0000 0.4676 -1.1946 0.0903 2 H :px 0.1933 -0.0000 -0.1385 0.8003 -0.0420 3 H :dxz -0.2481 -0.0000 0.9120 0.4037 0.0735 4 Cl :px 0.2035 -0.0000 -0.1964 -0.1547 -3.0115 5 Cl :px 0.6854 -0.0000 -0.4860 -0.6122 -12.4394 6 Cl :px -0.3047 -0.0000 0.3539 0.2137 3.8079 7 Cl :px -0.3509 0.0000 0.2132 0.1079 5.0340 8 Cl :dxz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107 9 Cl :dxz 0.1866 0.0000 0.2581 0.2705 0.0142 10 Cl :fxxx 0.1081 -0.2041 0.0543 0.0844 1.0733 11 Cl :fxyy 0.1081 0.6124 0.0543 0.0844 1.0733 12 Cl :fxzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005 2 H :py 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485 3 H :dyz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291 4 Cl :py 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801 5 Cl :py 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604 6 Cl :py -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206 7 Cl :py -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552 8 Cl :dyz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062 9 Cl :dyz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892 10 Cl :fxxy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 11 Cl :fyyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 12 Cl :fyzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268 Orbital 8 9 10 11 12 1 H :py 0.0056 0.0000 0.4676 -1.1946 0.0903 2 H :py 0.1933 -0.0000 -0.1385 0.8003 -0.0420 3 H :dyz -0.2481 -0.0000 0.9120 0.4037 0.0735 4 Cl :py 0.2035 0.0000 -0.1964 -0.1547 -3.0115 5 Cl :py 0.6854 -0.0000 -0.4860 -0.6122 -12.4394 6 Cl :py -0.3047 -0.0000 0.3539 0.2137 3.8079 7 Cl :py -0.3509 -0.0000 0.2132 0.1079 5.0340 8 Cl :dyz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107 9 Cl :dyz 0.1866 0.0000 0.2581 0.2705 0.0142 10 Cl :fxxy 0.1081 0.6124 0.0543 0.0844 1.0733 11 Cl :fyyy 0.1081 -0.2041 0.0543 0.0844 1.0733 12 Cl :fyzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0078 0.0367 -0.0748 0.9974 2 Cl :dxy 0.1649 -1.2343 -0.0111 0.0672 3 Cl :dxy 0.8925 0.8679 0.0145 -0.0817 4 Cl :fxyz -0.0039 -0.0045 0.9954 0.0989 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 10:20:11 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.2782650222600864 Iter. 1: Coupled cluster CC2 energy : -460.2782365110907676 Iter. 2: Coupled cluster CC2 energy : -460.2797426954506932 Iter. 3: Coupled cluster CC2 energy : -460.2799628144606459 Iter. 4: Coupled cluster CC2 energy : -460.2799390133620818 Iter. 5: Coupled cluster CC2 energy : -460.2799360340783892 Iter. 6: Coupled cluster CC2 energy : -460.2799391328107390 Iter. 7: Coupled cluster CC2 energy : -460.2799391230769857 CC2 energy converged to within 0.10D-07 is -460.279939123077 Final 2-norm of the CC vector function: 1.29637346D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0251664870 Total MP2 energy: -460.2782650223 Total CC2 energy: -460.2799391231 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3292042500 8.9581033292 2 0.5840086910 15.8916848719 3 0.6311870634 17.1754736907 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.950734873118392 @@ 1 2 -459.695930432107616 @@ 1 3 -459.648752059671949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9196 % Double Excitation Contribution : 3.0804 % ||T1||/||T2|| : 5.6092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.962397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.072344 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.052849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1522 % Double Excitation Contribution : 3.8478 % ||T1||/||T2|| : 4.9989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.885110 | | 1 1 | 3 5 | 87 | | 0.296228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.094677 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.051835 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.047093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5953 % Double Excitation Contribution : 5.4047 % ||T1||/||T2|| : 4.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.379209 | | 1 1 | 2 5 | 86 | | -0.286176 | | 1 1 | 3 5 | 87 | | 0.675745 | | 2 2 | 1 2 | 116 | | -0.318700 | | 3 3 | 1 2 | 136 | | -0.318700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.070267 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.088513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.194520 Printed all double excitations greater than 0.046496 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496143771 4.0712142986 2 0.5381594360 14.6440631786 3 0.5452767984 14.8377364612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.130324745978555 @@ 1 2 -459.741779687101030 @@ 1 3 -459.734662324707301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5514 % Double Excitation Contribution (+/-): 0.1164 % / 0.3322 % ||T1||/||T2|| : 14.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.965986 | | 1 1 | 2 5 | 86 | | 0.200949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.014924 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.013485 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.013443 | | 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.014463 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.014418 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.014418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3040 % Double Excitation Contribution (+/-): 0.1766 % / 0.5194 % ||T1||/||T2|| : 11.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.943642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020005 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.019909 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017705 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.018544 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.018544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2866 % Double Excitation Contribution (+/-): 0.2592 % / 0.4542 % ||T1||/||T2|| : 11.7971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.679154 | | 3 3 | 1 2 | 136 | | -0.679154 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024377 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024377 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1509621388 4.1078887597 2 0.4807936213 13.0830599555 3 0.5396744970 14.6852900851 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.128976984289579 @@ 2 2 -459.799145501755106 @@ 2 3 -459.740264626117948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6486 % Double Excitation Contribution : 5.3514 % ||T1||/||T2|| : 4.2055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959752 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.154363 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.053573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3221 % Double Excitation Contribution : 5.6779 % ||T1||/||T2|| : 4.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.937755 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.154625 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.076513 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.057969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194239 Printed all double excitations greater than 0.047657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1972 % Double Excitation Contribution : 3.8028 % ||T1||/||T2|| : 5.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.962834 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.041720 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.060208 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.068961 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049362 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.054506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039001 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1331595585 3.6234559074 2 0.4674274199 12.7193471131 3 0.5228067054 14.2262941290 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.146779564583881 @@ 2 2 -459.812511703180292 @@ 2 3 -459.757132417647369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.2112 % / 1.0622 % ||T1||/||T2|| : 8.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025789 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.064219 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.025443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3107 % Double Excitation Contribution (+/-): 0.5355 % / 1.1537 % ||T1||/||T2|| : 7.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.906826 | | 1 2 | 3 2 | 74 | | 0.336201 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.055805 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.069427 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028600 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.027077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6207 % Double Excitation Contribution (+/-): 0.4330 % / 0.9464 % ||T1||/||T2|| : 8.4557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.300443 | | 1 2 | 3 2 | 74 | | 0.934691 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.024607 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.037696 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.039995 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026042 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023762 | | 1 2 2 2 | 20 2 1 1 | 70 107 | (-) 10670 | 0.028282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023489 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1509621388 4.1078887597 2 0.4807936213 13.0830599555 3 0.5396744970 14.6852900851 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.128976984289579 @@ 3 2 -459.799145501755106 @@ 3 3 -459.740264626117948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6486 % Double Excitation Contribution : 5.3514 % ||T1||/||T2|| : 4.2055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959752 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.154363 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.053573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3221 % Double Excitation Contribution : 5.6779 % ||T1||/||T2|| : 4.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.937755 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.057969 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.076513 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.154625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194239 Printed all double excitations greater than 0.047657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1972 % Double Excitation Contribution : 3.8028 % ||T1||/||T2|| : 5.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.962834 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.041720 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.054506 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.060208 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049362 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.068961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039001 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1331595585 3.6234559074 2 0.4674274199 12.7193471131 3 0.5228067054 14.2262941290 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.146779564583881 @@ 3 2 -459.812511703180292 @@ 3 3 -459.757132417647369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.2112 % / 1.0622 % ||T1||/||T2|| : 8.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976104 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.064219 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.025443 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3107 % Double Excitation Contribution (+/-): 0.5355 % / 1.1537 % ||T1||/||T2|| : 7.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.906826 | | 1 3 | 3 2 | 82 | | 0.336201 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.027077 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028600 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.055805 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.069427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6207 % Double Excitation Contribution (+/-): 0.4330 % / 0.9464 % ||T1||/||T2|| : 8.4557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.300443 | | 1 3 | 3 2 | 82 | | 0.934691 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.024607 | | 3 2 1 2 | 10 4 3 2 | 30 119 | (-) 11830 | 0.028282 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.037696 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.039995 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023762 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023489 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5939896278 16.1632799791 2 0.5956611452 16.2087642822 3 0.6587018896 17.9241901971 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.685949495265731 @@ 4 2 -459.684277977831528 @@ 4 3 -459.621237233501631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7782 % Double Excitation Contribution : 3.2218 % ||T1||/||T2|| : 5.4807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687242 | | 3 2 | 1 2 | 31 | | 0.687242 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044735 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.049149 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038025 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.049149 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044735 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8884 % Double Excitation Contribution : 3.1116 % ||T1||/||T2|| : 5.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.683264 | | 3 2 | 1 2 | 31 | | 0.683264 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035993 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.049255 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035993 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.049255 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035993 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9940 % Double Excitation Contribution : 3.0060 % ||T1||/||T2|| : 5.6804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.678167 | | 3 2 | 2 2 | 32 | | -0.678167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.036231 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.038112 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.036231 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.038112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034675 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5739371805 15.6176251299 2 0.5977244661 16.2649100982 3 0.6315833546 17.1862573234 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.706001942615387 @@ 4 2 -459.682214656995313 @@ 4 3 -459.648355768447857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0904 % Double Excitation Contribution (+/-): 0.2610 % / 0.6486 % ||T1||/||T2|| : 10.4373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689674 | | 3 2 | 1 2 | 31 | | 0.689674 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.023896 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.023896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9527 % Double Excitation Contribution (+/-): 0.2751 % / 0.7722 % ||T1||/||T2|| : 9.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.692008 | | 3 2 | 1 2 | 31 | | 0.692008 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021676 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024963 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.024963 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1681 % Double Excitation Contribution (+/-): 0.2356 % / 0.5963 % ||T1||/||T2|| : 10.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.678606 | | 3 2 | 2 2 | 32 | | -0.678606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.019890 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.019890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018242 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2799391230769857 Iter. 1: Coupled cluster CCSD energy : -460.2929703426459014 Iter. 2: Coupled cluster CCSD energy : -460.3000990773082322 Iter. 3: Coupled cluster CCSD energy : -460.2998716531347441 Iter. 4: Coupled cluster CCSD energy : -460.2999669300340884 Iter. 5: Coupled cluster CCSD energy : -460.2999829069589737 Iter. 6: Coupled cluster CCSD energy : -460.2999849193025170 Iter. 7: Coupled cluster CCSD energy : -460.2999844645650001 Iter. 8: Coupled cluster CCSD energy : -460.2999853438969922 Iter. 9: Coupled cluster CCSD energy : -460.2999851426718578 Iter. 10: Coupled cluster CCSD energy : -460.2999851026983151 Iter. 11: Coupled cluster CCSD energy : -460.2999850888548963 Iter. 12: Coupled cluster CCSD energy : -460.2999850973816933 CCSD energy converged to within 0.10D-07 is -460.299985097382 Final 2-norm of the CC vector function: 2.45022902D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2799391231 Total CCSD energy: -460.2999850974 +--------------------------------------------+ ! 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: 22660 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 0.3272683801 8.9054256298 2 0.5439661584 14.8020721339 3 0.5755007379 15.6601716934 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.972716717314995 @@ 1 2 -459.756018938966406 @@ 1 3 -459.724484359434882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5814 % Double Excitation Contribution : 6.4186 % ||T1||/||T2|| : 3.8183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.158394 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.054726 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.066174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193475 Printed all double excitations greater than 0.050670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7670 % Double Excitation Contribution : 44.2330 % ||T1||/||T2|| : 1.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.589869 | | 1 1 | 2 5 | 86 | | -0.319925 | | 1 1 | 6 5 | 90 | | -0.165814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.434273 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.239967 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.173982 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.173982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.149355 Printed all double excitations greater than 0.133016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1605 % Double Excitation Contribution : 14.8395 % ||T1||/||T2|| : 2.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.434870 | | 1 1 | 2 5 | 86 | | 0.700998 | | 1 1 | 3 5 | 87 | | 0.291062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.155227 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.095777 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.092336 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.092336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9031 Printed all single excitations greater than 0.184565 Printed all double excitations greater than 0.077044 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.1509366587 4.1071954119 2 0.5369407853 14.6109020064 3 0.5421311730 14.7521396394 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.149048438658610 @@ 1 2 -459.763044312094507 @@ 1 3 -459.757853924430719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4014 % Double Excitation Contribution (+/-): 0.1203 % / 0.4783 % ||T1||/||T2|| : 12.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.964937 | | 1 1 | 2 5 | 86 | | 0.202349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.016597 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.016634 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017087 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016847 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5689 % Double Excitation Contribution (+/-): 0.1666 % / 1.2646 % ||T1||/||T2|| : 8.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.305452 | | 1 1 | 2 5 | 86 | | 0.865120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.038235 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.027083 | | 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.025803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8854 % Double Excitation Contribution (+/-): 0.2439 % / 0.8706 % ||T1||/||T2|| : 9.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.213727 | | 2 2 | 1 2 | 116 | | -0.659390 | | 3 3 | 1 2 | 136 | | -0.659390 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.033328 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.033328 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1421320485 3.8676097793 2 0.4800301002 13.0622834882 3 0.5378125148 14.6346229719 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.157853048918867 @@ 2 2 -459.819954997206423 @@ 2 3 -459.762172582626420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7468 % Double Excitation Contribution : 11.2532 % ||T1||/||T2|| : 2.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.927216 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.259931 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.188411 Printed all double excitations greater than 0.067092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9752 % Double Excitation Contribution : 10.0248 % ||T1||/||T2|| : 2.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.889280 | | 1 2 | 3 2 | 74 | | 0.255136 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.149070 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.076956 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.177441 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189710 Printed all double excitations greater than 0.063324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8139 % Double Excitation Contribution : 5.1861 % ||T1||/||T2|| : 4.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.230236 | | 1 2 | 3 2 | 74 | | 0.938885 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.059831 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.068985 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.077194 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049432 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.052807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045546 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1281700357 3.4876840869 2 0.4640956654 12.6286854610 3 0.5225528956 14.2193876116 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.171815061633822 @@ 2 2 -459.835889431996463 @@ 2 3 -459.777432201804970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4661 % Double Excitation Contribution (+/-): 0.1423 % / 2.3917 % ||T1||/||T2|| : 6.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968182 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.116516 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.040558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8131 % Double Excitation Contribution (+/-): 0.4924 % / 3.6945 % ||T1||/||T2|| : 4.7837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.854569 | | 1 2 | 3 2 | 74 | | 0.408767 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.132810 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.051162 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0010 % Double Excitation Contribution (+/-): 0.2307 % / 3.7683 % ||T1||/||T2|| : 4.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.428036 | | 1 2 | 3 2 | 74 | | 0.848925 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.159518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039995 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1421320485 3.8676097793 2 0.4800301002 13.0622834882 3 0.5378125148 14.6346229719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.157853048918867 @@ 3 2 -459.819954997206423 @@ 3 3 -459.762172582626420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7468 % Double Excitation Contribution : 11.2532 % ||T1||/||T2|| : 2.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.927216 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.259931 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.188411 Printed all double excitations greater than 0.067092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9752 % Double Excitation Contribution : 10.0248 % ||T1||/||T2|| : 2.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.889280 | | 1 3 | 3 2 | 82 | | 0.255136 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.149070 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.076956 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071158 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.177441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189710 Printed all double excitations greater than 0.063324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8139 % Double Excitation Contribution : 5.1861 % ||T1||/||T2|| : 4.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.230236 | | 1 3 | 3 2 | 82 | | 0.938885 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.059831 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.052807 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.068985 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049432 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.077194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045546 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1281700357 3.4876840869 2 0.4640956654 12.6286854610 3 0.5225528956 14.2193876116 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.171815061633822 @@ 3 2 -459.835889431996463 @@ 3 3 -459.777432201804970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4661 % Double Excitation Contribution (+/-): 0.1423 % / 2.3917 % ||T1||/||T2|| : 6.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968182 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.116516 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.040558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8131 % Double Excitation Contribution (+/-): 0.4924 % / 3.6945 % ||T1||/||T2|| : 4.7837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.854569 | | 1 3 | 3 2 | 82 | | 0.408767 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.132810 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.051162 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0010 % Double Excitation Contribution (+/-): 0.2307 % / 3.7683 % ||T1||/||T2|| : 4.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.428036 | | 1 3 | 3 2 | 82 | | 0.848925 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.159518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039995 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.5887208397 16.0199089620 2 0.5901952785 16.0600304819 3 0.6176661745 16.8075515868 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.711264257664027 @@ 4 2 -459.709789818890272 @@ 4 3 -459.682318922919364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4408 % Double Excitation Contribution : 5.5592 % ||T1||/||T2|| : 4.1217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.680576 | | 3 2 | 1 2 | 31 | | 0.680576 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.079594 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054178 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.057627 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.057627 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2662 % Double Excitation Contribution : 4.7338 % ||T1||/||T2|| : 4.4860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.678719 | | 3 2 | 1 2 | 31 | | 0.678719 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059716 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.059716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195209 Printed all double excitations greater than 0.043515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5825 % Double Excitation Contribution : 93.4175 % ||T1||/||T2|| : 0.2654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.086364 | | 2 3 | 2 2 | 52 | | 0.158031 | | 3 2 | 1 2 | 31 | | 0.086364 | | 3 2 | 2 2 | 32 | | 0.158031 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.895090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.051313 Printed all double excitations greater than 0.193305 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5649794335 15.3738724351 2 0.5704504602 15.5227466459 3 0.5926710151 16.1273987011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.735005663904019 @@ 4 2 -459.729534637157997 @@ 4 3 -459.707314082315918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9080 % Double Excitation Contribution (+/-): 0.3127 % / 83.7794 % ||T1||/||T2|| : 0.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.269864 | | 3 2 | 1 2 | 31 | | -0.269864 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.848880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.079770 Printed all double excitations greater than 0.183403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8063 % Double Excitation Contribution (+/-): 0.2057 % / 0.9881 % ||T1||/||T2|| : 9.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689937 | | 3 2 | 1 2 | 31 | | 0.689937 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030946 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3115 % Double Excitation Contribution (+/-): 0.2145 % / 1.4740 % ||T1||/||T2|| : 7.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.689651 | | 3 2 | 1 2 | 31 | | 0.689651 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.049437 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.032037 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025989 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2999850973816933 Iter. 1: Coupled cluster CC3 energy : -460.3097436968106990 Iter. 2: Coupled cluster CC3 energy : -460.3102132892694840 Iter. 3: Coupled cluster CC3 energy : -460.3106268876554736 Iter. 4: Coupled cluster CC3 energy : -460.3106613058290577 Iter. 5: Coupled cluster CC3 energy : -460.3106526118185116 Iter. 6: Coupled cluster CC3 energy : -460.3106523657901334 Iter. 7: Coupled cluster CC3 energy : -460.3106524989872810 Iter. 8: Coupled cluster CC3 energy : -460.3106521340675954 Iter. 9: Coupled cluster CC3 energy : -460.3106521157553175 Iter. 10: Coupled cluster CC3 energy : -460.3106521117422290 CC3 energy converged to within 0.10D-07 is -460.310652111742 Final 2-norm of the CC vector function: 7.08637810D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2999850974 Total CC3 energy: -460.3106521117 +--------------------------------------------+ ! 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: 22660 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= 0.575501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3206737509 8.7259766415 2 0.4937713989 13.4362032483 3 0.5623538800 15.3024274913 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.989978360854366 @@ 1 2 -459.816880712808711 @@ 1 3 -459.748298231718422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9733 % Double Excitation Contribution : 8.0267 % ||T1||/||T2|| : 3.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.935533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.190322 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.066381 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191805 Printed all double excitations greater than 0.056663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4751 % Double Excitation Contribution : 66.5249 % ||T1||/||T2|| : 0.7094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.452665 | | 1 1 | 1 5 | 85 | | 0.193972 | | 1 1 | 2 5 | 86 | | -0.195984 | | 1 1 | 6 5 | 90 | | -0.150322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.478404 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.208734 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.346785 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.346785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9036 Printed all single excitations greater than 0.115715 Printed all double excitations greater than 0.163126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8854 % Double Excitation Contribution : 34.1146 % ||T1||/||T2|| : 1.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.220596 | | 1 1 | 2 5 | 86 | | 0.692020 | | 1 1 | 3 5 | 87 | | 0.273621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.134409 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.274302 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.185669 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.232753 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.232753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.162340 Printed all double excitations greater than 0.116815 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= 0.562354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320740 8.727775 2 0.494174 13.447169 3 0.562516 15.306843 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= 0.562516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320739 8.727756 2 0.494171 13.447068 3 0.562515 15.306807 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.748137303993360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9823 % Double Excitation Contribution : 8.0177 % ||T1||/||T2|| : 3.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.935571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.190151 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.066328 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191815 Printed all double excitations greater than 0.056631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6231 % Double Excitation Contribution : 66.3769 % ||T1||/||T2|| : 0.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.453733 | | 1 1 | 1 5 | 85 | | 0.193952 | | 1 1 | 2 5 | 86 | | -0.196673 | | 1 1 | 6 5 | 90 | | -0.150620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.478689 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.209208 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.345370 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.345370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9035 Printed all single excitations greater than 0.115971 Printed all double excitations greater than 0.162944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2174 % Double Excitation Contribution : 33.7826 % ||T1||/||T2|| : 1.4000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.223604 | | 1 1 | 2 5 | 86 | | 0.693206 | | 1 1 | 3 5 | 87 | | 0.274182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.135077 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.271544 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.184600 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.230905 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.230905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.162748 Printed all double excitations greater than 0.116246 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= 0.494171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321064 8.736596 2 0.496161 13.501240 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= 0.496161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321056 8.736377 2 0.496110 13.499847 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.814541833322835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0251 % Double Excitation Contribution : 7.9749 % ||T1||/||T2|| : 3.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.935725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.189366 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.066032 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3509 % Double Excitation Contribution : 65.6491 % ||T1||/||T2|| : 0.7234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.459039 | | 1 1 | 1 5 | 85 | | 0.193797 | | 1 1 | 2 5 | 86 | | -0.199976 | | 1 1 | 6 5 | 90 | | -0.151962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.479859 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.211533 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.338474 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.338474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9030 Printed all single excitations greater than 0.117219 Printed all double excitations greater than 0.162048 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321814 8.757008 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321812 8.756937 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.988840577676967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1272 % Double Excitation Contribution : 7.8728 % ||T1||/||T2|| : 3.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.936104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.187420 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.065335 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191966 Printed all double excitations greater than 0.056117 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.542131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529288716 4.1614062808 2 0.5334940171 14.5171106725 3 0.5405446151 14.7089672051 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.157723240181838 @@ 1 2 -459.777158094661388 @@ 1 3 -459.770107496605988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3211 % Double Excitation Contribution (+/-): 0.1365 % / 0.5425 % ||T1||/||T2|| : 12.0950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.964986 | | 1 1 | 2 5 | 86 | | 0.201325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018824 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018261 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018338 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018310 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0564 % Double Excitation Contribution (+/-): 0.2175 % / 2.7261 % ||T1||/||T2|| : 5.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.506846 | | 1 1 | 2 5 | 86 | | 0.704470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.071372 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.037427 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.037427 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.037427 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.037427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8740 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3449 % Double Excitation Contribution (+/-): 0.2638 % / 1.3913 % ||T1||/||T2|| : 7.7084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.251579 | | 1 1 | 2 5 | 86 | | -0.389648 | | 2 2 | 1 2 | 116 | | -0.596704 | | 3 3 | 1 2 | 136 | | -0.596704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.026486 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.028519 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.042479 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.042479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025730 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= 0.540545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152929 4.161411 2 0.533495 14.517147 3 0.540543 14.708931 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.770108839812508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3211 % Double Excitation Contribution (+/-): 0.1365 % / 0.5425 % ||T1||/||T2|| : 12.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.964985 | | 1 1 | 2 5 | 86 | | 0.201326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018824 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018261 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018338 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018310 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0562 % Double Excitation Contribution (+/-): 0.2175 % / 2.7263 % ||T1||/||T2|| : 5.7419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.506881 | | 1 1 | 2 5 | 86 | | 0.704404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.071375 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.037430 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.037430 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.037430 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.037430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8740 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3450 % Double Excitation Contribution (+/-): 0.2638 % / 1.3912 % ||T1||/||T2|| : 7.7086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.251557 | | 1 1 | 2 5 | 86 | | -0.389680 | | 2 2 | 1 2 | 116 | | -0.596698 | | 3 3 | 1 2 | 136 | | -0.596698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.026483 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.028519 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.042479 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.042479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025730 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= 0.533495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152930 4.161432 2 0.533501 14.517299 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.777151163482756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3211 % Double Excitation Contribution (+/-): 0.1365 % / 0.5425 % ||T1||/||T2|| : 12.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.964985 | | 1 1 | 2 5 | 86 | | 0.201326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018824 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018261 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018338 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018310 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0562 % Double Excitation Contribution (+/-): 0.2175 % / 2.7263 % ||T1||/||T2|| : 5.7419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.506882 | | 1 1 | 2 5 | 86 | | 0.704402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.071375 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.037430 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.037430 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.037430 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.037430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8740 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034315 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153187 4.168423 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153187 4.168422 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.157465413030707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3316 % Double Excitation Contribution (+/-): 0.1342 % / 0.5343 % ||T1||/||T2|| : 12.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.964978 | | 1 1 | 2 5 | 86 | | 0.201487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018451 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018045 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018218 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018154 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016352 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.537813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326675147 3.6100667136 2 0.4713204355 12.8252814577 3 0.5124794455 13.9452750916 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.177984597083480 @@ 2 2 -459.839331676195059 @@ 2 3 -459.798172666226378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9207 % Double Excitation Contribution : 15.0793 % ||T1||/||T2|| : 2.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.905995 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.314420 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.184305 Printed all double excitations greater than 0.077664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2355 % Double Excitation Contribution : 22.7645 % ||T1||/||T2|| : 1.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.240638 | | 1 2 | 2 2 | 73 | | 0.808794 | | 1 2 | 3 2 | 74 | | 0.223640 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.336273 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.236711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.175767 Printed all double excitations greater than 0.095424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2733 % Double Excitation Contribution : 75.7267 % ||T1||/||T2|| : 0.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.209467 | | 1 2 | 2 2 | 73 | | 0.401542 | | 1 2 | 6 2 | 77 | | -0.172484 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.821328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.098536 Printed all double excitations greater than 0.174042 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= 0.512479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132804 3.613773 2 0.471451 12.828834 3 0.513113 13.962515 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= 0.513113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132801 3.613688 2 0.471450 12.828798 3 0.513097 13.962083 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.797555004583558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9704 % Double Excitation Contribution : 15.0296 % ||T1||/||T2|| : 2.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.906279 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.313745 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.184359 Printed all double excitations greater than 0.077536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5425 % Double Excitation Contribution : 22.4575 % ||T1||/||T2|| : 1.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.239316 | | 1 2 | 2 2 | 73 | | 0.810912 | | 1 2 | 3 2 | 74 | | 0.224110 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.332491 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.235889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.176116 Printed all double excitations greater than 0.094779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9860 % Double Excitation Contribution : 76.0140 % ||T1||/||T2|| : 0.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.210386 | | 1 2 | 2 2 | 73 | | 0.397197 | | 1 2 | 6 2 | 77 | | -0.172907 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.822913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.097951 Printed all double excitations greater than 0.174372 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= 0.471450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133017 3.619588 2 0.471653 12.834345 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= 0.471653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133016 3.619561 2 0.471653 12.834333 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.838999043100955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0502 % Double Excitation Contribution : 14.9498 % ||T1||/||T2|| : 2.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.906732 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.312651 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.184445 Printed all double excitations greater than 0.077330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0237 % Double Excitation Contribution : 21.9763 % ||T1||/||T2|| : 1.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.237196 | | 1 2 | 2 2 | 73 | | 0.814211 | | 1 2 | 3 2 | 74 | | 0.224887 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.326483 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.234595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.176662 Printed all double excitations greater than 0.093758 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134581 3.662141 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134575 3.661975 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.176077004700005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5829 % Double Excitation Contribution : 14.4171 % ||T1||/||T2|| : 2.4364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.909751 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.305328 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.088186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.185022 Printed all double excitations greater than 0.075940 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.522553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215431550 3.3073574885 2 0.4440932108 12.0843909836 3 0.4776580543 12.9977368378 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.189108956753728 @@ 2 2 -459.866558900962787 @@ 2 3 -459.832994057397343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5569 % Double Excitation Contribution (+/-): 0.1682 % / 3.2749 % ||T1||/||T2|| : 5.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962835 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.143502 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.9103 % Double Excitation Contribution (+/-): 1.6031 % / 28.4865 % ||T1||/||T2|| : 1.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.360232 | | 1 2 | 2 2 | 73 | | 0.653413 | | 1 2 | 3 2 | 74 | | 0.339995 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.482658 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.141810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.167225 Printed all double excitations greater than 0.109708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4714 % Double Excitation Contribution (+/-): 0.2716 % / 14.2570 % ||T1||/||T2|| : 2.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.822057 | | 1 2 | 3 2 | 74 | | 0.299090 | | 1 2 | 6 2 | 77 | | -0.226861 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.345310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.184901 Printed all double excitations greater than 0.076233 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= 0.477658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121725 3.312295 2 0.444877 12.105710 3 0.478197 13.012408 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= 0.478197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121724 3.312268 2 0.444869 12.105511 3 0.478193 13.012296 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.832459027147195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5795 % Double Excitation Contribution (+/-): 0.1675 % / 3.2530 % ||T1||/||T2|| : 5.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962978 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.142863 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0138 % Double Excitation Contribution (+/-): 1.5678 % / 27.4184 % ||T1||/||T2|| : 1.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.355084 | | 1 2 | 2 2 | 73 | | 0.663505 | | 1 2 | 3 2 | 74 | | 0.342836 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.472494 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.141185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.168539 Printed all double excitations greater than 0.107678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7024 % Double Excitation Contribution (+/-): 0.2756 % / 15.0220 % ||T1||/||T2|| : 2.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.816764 | | 1 2 | 3 2 | 74 | | 0.295874 | | 1 2 | 6 2 | 77 | | -0.230880 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.355619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.184068 Printed all double excitations greater than 0.078224 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= 0.444869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121853 3.315800 2 0.445419 12.120458 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= 0.445419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121853 3.315783 2 0.445415 12.120365 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.865236866072507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5954 % Double Excitation Contribution (+/-): 0.1671 % / 3.2375 % ||T1||/||T2|| : 5.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.963079 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.142410 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8065 % Double Excitation Contribution (+/-): 1.5420 % / 26.6515 % ||T1||/||T2|| : 1.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.351316 | | 1 2 | 2 2 | 73 | | 0.670570 | | 1 2 | 3 2 | 74 | | 0.345069 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.465090 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.140703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.169477 Printed all double excitations greater than 0.106195 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122996 3.346883 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122995 3.346861 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.187657215087995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7233 % Double Excitation Contribution (+/-): 0.1632 % / 3.1135 % ||T1||/||T2|| : 5.4331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.963871 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.138766 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.537813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326675147 3.6100667136 2 0.4713204355 12.8252814577 3 0.5124794455 13.9452750916 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.177984597083480 @@ 3 2 -459.839331676195059 @@ 3 3 -459.798172666226378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9207 % Double Excitation Contribution : 15.0793 % ||T1||/||T2|| : 2.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.905995 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.314420 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.184305 Printed all double excitations greater than 0.077664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2355 % Double Excitation Contribution : 22.7645 % ||T1||/||T2|| : 1.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.240638 | | 1 3 | 2 2 | 81 | | 0.808794 | | 1 3 | 3 2 | 82 | | 0.223640 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.336273 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.236711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.175767 Printed all double excitations greater than 0.095424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2733 % Double Excitation Contribution : 75.7267 % ||T1||/||T2|| : 0.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.209467 | | 1 3 | 2 2 | 81 | | 0.401542 | | 1 3 | 6 2 | 85 | | -0.172484 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.821328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.098536 Printed all double excitations greater than 0.174042 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= 0.512479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132804 3.613773 2 0.471451 12.828834 3 0.513113 13.962515 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= 0.513113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132801 3.613688 2 0.471450 12.828798 3 0.513097 13.962083 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.797555004583558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9704 % Double Excitation Contribution : 15.0296 % ||T1||/||T2|| : 2.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.906279 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.313745 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.184359 Printed all double excitations greater than 0.077536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5425 % Double Excitation Contribution : 22.4575 % ||T1||/||T2|| : 1.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.239316 | | 1 3 | 2 2 | 81 | | 0.810912 | | 1 3 | 3 2 | 82 | | 0.224110 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.332491 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.235889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.176116 Printed all double excitations greater than 0.094779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9860 % Double Excitation Contribution : 76.0140 % ||T1||/||T2|| : 0.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.210386 | | 1 3 | 2 2 | 81 | | 0.397197 | | 1 3 | 6 2 | 85 | | -0.172907 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.822913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.097951 Printed all double excitations greater than 0.174372 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= 0.471450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133017 3.619588 2 0.471653 12.834345 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= 0.471653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133016 3.619561 2 0.471653 12.834333 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.838999043100955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0502 % Double Excitation Contribution : 14.9498 % ||T1||/||T2|| : 2.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.906732 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.312651 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.184445 Printed all double excitations greater than 0.077330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0237 % Double Excitation Contribution : 21.9763 % ||T1||/||T2|| : 1.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.237196 | | 1 3 | 2 2 | 81 | | 0.814211 | | 1 3 | 3 2 | 82 | | 0.224887 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.326483 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.234595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.176662 Printed all double excitations greater than 0.093758 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134581 3.662141 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134575 3.661975 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.176077004699948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5829 % Double Excitation Contribution : 14.4171 % ||T1||/||T2|| : 2.4364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.909751 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.305328 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.088186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.185022 Printed all double excitations greater than 0.075940 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.522553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215431550 3.3073574885 2 0.4440932108 12.0843909836 3 0.4776580543 12.9977368378 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.189108956753728 @@ 3 2 -459.866558900962787 @@ 3 3 -459.832994057397343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5569 % Double Excitation Contribution (+/-): 0.1682 % / 3.2749 % ||T1||/||T2|| : 5.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962835 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.143502 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.9103 % Double Excitation Contribution (+/-): 1.6031 % / 28.4865 % ||T1||/||T2|| : 1.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.360232 | | 1 3 | 2 2 | 81 | | 0.653413 | | 1 3 | 3 2 | 82 | | 0.339995 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.482658 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.141810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.167225 Printed all double excitations greater than 0.109708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4714 % Double Excitation Contribution (+/-): 0.2716 % / 14.2570 % ||T1||/||T2|| : 2.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.822057 | | 1 3 | 3 2 | 82 | | 0.299090 | | 1 3 | 6 2 | 85 | | -0.226861 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.345310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.184901 Printed all double excitations greater than 0.076233 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= 0.477658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121725 3.312295 2 0.444877 12.105710 3 0.478197 13.012408 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= 0.478197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121724 3.312268 2 0.444869 12.105511 3 0.478193 13.012296 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.832459027147195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5795 % Double Excitation Contribution (+/-): 0.1675 % / 3.2530 % ||T1||/||T2|| : 5.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962978 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.142863 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0138 % Double Excitation Contribution (+/-): 1.5678 % / 27.4184 % ||T1||/||T2|| : 1.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.355084 | | 1 3 | 2 2 | 81 | | 0.663505 | | 1 3 | 3 2 | 82 | | 0.342836 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.472494 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.141185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.168539 Printed all double excitations greater than 0.107678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7024 % Double Excitation Contribution (+/-): 0.2756 % / 15.0220 % ||T1||/||T2|| : 2.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.816764 | | 1 3 | 3 2 | 82 | | 0.295874 | | 1 3 | 6 2 | 85 | | -0.230880 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.355619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.184068 Printed all double excitations greater than 0.078224 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= 0.444869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121853 3.315800 2 0.445419 12.120458 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= 0.445419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121853 3.315783 2 0.445415 12.120365 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.865236866072507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5954 % Double Excitation Contribution (+/-): 0.1671 % / 3.2375 % ||T1||/||T2|| : 5.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.963079 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.142410 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8065 % Double Excitation Contribution (+/-): 1.5420 % / 26.6515 % ||T1||/||T2|| : 1.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.351316 | | 1 3 | 2 2 | 81 | | 0.670570 | | 1 3 | 3 2 | 82 | | 0.345069 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.465090 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.140703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.169477 Printed all double excitations greater than 0.106195 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122996 3.346883 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122995 3.346861 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.187657215087995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7233 % Double Excitation Contribution (+/-): 0.1632 % / 3.1135 % ||T1||/||T2|| : 5.4331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.963871 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.138766 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036203 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.617666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4976068381 13.5405708568 2 0.5871451190 15.9770314210 3 0.5881462475 16.0042735123 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.813045273651824 @@ 4 2 -459.723506992709076 @@ 4 3 -459.722505864244226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3903 % Double Excitation Contribution : 99.6097 % ||T1||/||T2|| : 0.0626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.029942 | | 2 3 | 2 2 | 52 | | 0.030513 | | 3 2 | 1 2 | 31 | | -0.029942 | | 3 2 | 2 2 | 32 | | 0.030513 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.945722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.012495 Printed all double excitations greater than 0.199609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6391 % Double Excitation Contribution : 6.3609 % ||T1||/||T2|| : 3.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.676230 | | 3 2 | 1 2 | 31 | | 0.676230 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057732 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.077433 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.077433 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193535 Printed all double excitations greater than 0.050441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9524 % Double Excitation Contribution : 6.0476 % ||T1||/||T2|| : 3.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.673992 | | 3 2 | 1 2 | 31 | | 0.673992 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.076759 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.076759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049184 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= 0.588146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499452 13.590770 2 0.587177 15.977888 3 0.588170 16.004915 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.722482293136920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4047 % Double Excitation Contribution : 99.5953 % ||T1||/||T2|| : 0.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.030841 | | 2 3 | 2 2 | 52 | | 0.030777 | | 3 2 | 1 2 | 31 | | -0.030841 | | 3 2 | 2 2 | 32 | | 0.030777 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.945228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.012724 Printed all double excitations greater than 0.199595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6560 % Double Excitation Contribution : 6.3440 % ||T1||/||T2|| : 3.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.676284 | | 3 2 | 1 2 | 31 | | 0.676284 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057659 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.077170 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.077170 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193552 Printed all double excitations greater than 0.050375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9722 % Double Excitation Contribution : 6.0278 % ||T1||/||T2|| : 3.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.674051 | | 3 2 | 1 2 | 31 | | 0.674051 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.076460 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.076460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049103 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= 0.587177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499511 13.592390 2 0.587177 15.977898 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.723475133037482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4053 % Double Excitation Contribution : 99.5947 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.030872 | | 2 3 | 2 2 | 52 | | 0.030796 | | 3 2 | 1 2 | 31 | | -0.030872 | | 3 2 | 2 2 | 32 | | 0.030796 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.945217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.012733 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6559 % Double Excitation Contribution : 6.3441 % ||T1||/||T2|| : 3.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.676283 | | 3 2 | 1 2 | 31 | | 0.676283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057659 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.077170 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.077170 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193552 Printed all double excitations greater than 0.050375 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504606 13.731026 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504324 13.723354 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504340 13.723780 Converged root to diff. -0.000016 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.806312447400273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4530 % Double Excitation Contribution : 99.5470 % ||T1||/||T2|| : 0.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.033498 | | 2 3 | 2 2 | 52 | | 0.031841 | | 3 2 | 1 2 | 31 | | -0.033498 | | 3 2 | 2 2 | 32 | | 0.031841 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.943902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.013462 Printed all double excitations greater than 0.199546 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.592671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4470531132 12.1649340254 2 0.5689201228 15.4811040460 3 0.5904376579 16.0666259607 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.863598998547900 @@ 4 2 -459.741731988953802 @@ 4 3 -459.720214453857352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7217 % Double Excitation Contribution (+/-): 0.2396 % / 99.0387 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.039028 | | 2 3 | 2 2 | 52 | | -0.041487 | | 3 2 | 1 2 | 31 | | -0.039028 | | 3 2 | 2 2 | 32 | | 0.041487 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.943609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.016991 Printed all double excitations greater than 0.199277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4554 % Double Excitation Contribution (+/-): 0.2633 % / 1.2813 % ||T1||/||T2|| : 7.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689284 | | 3 2 | 1 2 | 31 | | 0.689284 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.039384 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.039384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1337 % Double Excitation Contribution (+/-): 0.2943 % / 1.5721 % ||T1||/||T2|| : 7.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690315 | | 3 2 | 1 2 | 31 | | 0.690315 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028068 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.040433 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.040433 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027323 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= 0.590438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.447195 12.168790 2 0.568917 15.481025 3 0.590435 16.066545 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.720217432328127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7229 % Double Excitation Contribution (+/-): 0.2397 % / 99.0374 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.039100 | | 2 3 | 2 2 | 52 | | -0.041487 | | 3 2 | 1 2 | 31 | | -0.039100 | | 3 2 | 2 2 | 32 | | 0.041487 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.943577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.017004 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4554 % Double Excitation Contribution (+/-): 0.2633 % / 1.2813 % ||T1||/||T2|| : 7.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689284 | | 3 2 | 1 2 | 31 | | 0.689284 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.039384 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.039384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1336 % Double Excitation Contribution (+/-): 0.2943 % / 1.5721 % ||T1||/||T2|| : 7.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690314 | | 3 2 | 1 2 | 31 | | 0.690314 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028068 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.040433 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.040433 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027323 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= 0.568917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448546 12.205564 2 0.568929 15.481358 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.741722640073760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7386 % Double Excitation Contribution (+/-): 0.2409 % / 99.0205 % ||T1||/||T2|| : 0.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.039743 | | 2 3 | 2 2 | 52 | | -0.041798 | | 3 2 | 1 2 | 31 | | -0.039743 | | 3 2 | 2 2 | 32 | | 0.041798 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.943186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.017188 Printed all double excitations greater than 0.199260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4585 % Double Excitation Contribution (+/-): 0.2625 % / 1.2790 % ||T1||/||T2|| : 7.9919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689293 | | 3 2 | 1 2 | 31 | | 0.689293 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.039325 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.039325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024832 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455481 12.394282 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455109 12.384151 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455129 12.384694 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.855522983179242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8293 % Double Excitation Contribution (+/-): 0.2462 % / 98.9245 % ||T1||/||T2|| : 0.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.043586 | | 2 3 | 2 2 | 52 | | -0.043236 | | 3 2 | 1 2 | 31 | | -0.043586 | | 3 2 | 2 2 | 32 | | 0.043236 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.941272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.018213 Printed all double excitations greater than 0.199169 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0251664870 Total MP2 energy: -460.2782650223 Total CC2 energy: -460.2799391231 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3292042 | 8.95810 | 72251.981 | 96.92 | | ^1A1 | 2 | 0.5840087 | 15.89168 | 128175.091 | 96.15 | | ^1A1 | 3 | 0.6311871 | 17.17547 | 138529.547 | 94.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1496144 | 4.07121 | 32836.560 | 99.55 | | ^3A1 | 2 | 0.5381594 | 14.64406 | 118112.343 | 99.30 | | ^3A1 | 3 | 0.5452768 | 14.83774 | 119674.423 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1509621 | 4.10789 | 33132.359 | 94.65 | | ^1B1 | 2 | 0.4807936 | 13.08306 | 105522.002 | 94.32 | | ^1B1 | 3 | 0.5396745 | 14.68529 | 118444.860 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1331596 | 3.62346 | 29225.145 | 98.73 | | ^3B1 | 2 | 0.4674274 | 12.71935 | 102588.460 | 98.31 | | ^3B1 | 3 | 0.5228067 | 14.22629 | 114742.808 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1509621 | 4.10789 | 33132.359 | 94.65 | | ^1B2 | 2 | 0.4807936 | 13.08306 | 105522.002 | 94.32 | | ^1B2 | 3 | 0.5396745 | 14.68529 | 118444.860 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1331596 | 3.62346 | 29225.145 | 98.73 | | ^3B2 | 2 | 0.4674274 | 12.71935 | 102588.460 | 98.31 | | ^3B2 | 3 | 0.5228067 | 14.22629 | 114742.808 | 98.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5939896 | 16.16328 | 130365.653 | 96.78 | | ^1A2 | 2 | 0.5956611 | 16.20876 | 130732.509 | 96.89 | | ^1A2 | 3 | 0.6587019 | 17.92419 | 144568.353 | 96.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5739372 | 15.61763 | 125964.650 | 99.09 | | ^3A2 | 2 | 0.5977245 | 16.26491 | 131185.356 | 98.95 | | ^3A2 | 3 | 0.6315834 | 17.18626 | 138616.523 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9507348731 2 ^1A1 -459.6959304321 3 ^1A1 -459.6487520597 1 ^3A1 -460.1303247460 2 ^3A1 -459.7417796871 3 ^3A1 -459.7346623247 1 ^1B1 -460.1289769843 2 ^1B1 -459.7991455018 3 ^1B1 -459.7402646261 1 ^3B1 -460.1467795646 2 ^3B1 -459.8125117032 3 ^3B1 -459.7571324176 1 ^1B2 -460.1289769843 2 ^1B2 -459.7991455018 3 ^1B2 -459.7402646261 1 ^3B2 -460.1467795646 2 ^3B2 -459.8125117032 3 ^3B2 -459.7571324176 1 ^1A2 -459.6859494953 2 ^1A2 -459.6842779778 3 ^1A2 -459.6212372335 1 ^3A2 -459.7060019426 2 ^3A2 -459.6822146570 3 ^3A2 -459.6483557684 Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2799391231 Total CCSD energy: -460.2999850974 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3272684 | 8.90543 | 71827.106 | 93.58 | | ^1A1 | 2 | 0.5439662 | 14.80207 | 119386.771 | 55.77 | | ^1A1 | 3 | 0.5755007 | 15.66017 | 126307.811 | 85.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1509367 | 4.10720 | 33126.767 | 99.40 | | ^3A1 | 2 | 0.5369408 | 14.61090 | 117844.880 | 98.57 | | ^3A1 | 3 | 0.5421312 | 14.75214 | 118984.038 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1421320 | 3.86761 | 31194.379 | 88.75 | | ^1B1 | 2 | 0.4800301 | 13.06228 | 105354.428 | 89.98 | | ^1B1 | 3 | 0.5378125 | 14.63462 | 118036.202 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1281700 | 3.48768 | 28130.071 | 97.47 | | ^3B1 | 2 | 0.4640957 | 12.62869 | 101857.224 | 95.81 | | ^3B1 | 3 | 0.5225529 | 14.21939 | 114687.103 | 96.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1421320 | 3.86761 | 31194.379 | 88.75 | | ^1B2 | 2 | 0.4800301 | 13.06228 | 105354.428 | 89.98 | | ^1B2 | 3 | 0.5378125 | 14.63462 | 118036.202 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1281700 | 3.48768 | 28130.071 | 97.47 | | ^3B2 | 2 | 0.4640957 | 12.62869 | 101857.224 | 95.81 | | ^3B2 | 3 | 0.5225529 | 14.21939 | 114687.103 | 96.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5887208 | 16.01991 | 129209.288 | 94.44 | | ^1A2 | 2 | 0.5901953 | 16.06003 | 129532.890 | 95.27 | | ^1A2 | 3 | 0.6176662 | 16.80755 | 135562.055 | 6.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5649794 | 15.37387 | 123998.652 | 15.91 | | ^3A2 | 2 | 0.5704505 | 15.52275 | 125199.403 | 98.81 | | ^3A2 | 3 | 0.5926710 | 16.12740 | 130076.251 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9727167173 2 ^1A1 -459.7560189390 3 ^1A1 -459.7244843594 1 ^3A1 -460.1490484387 2 ^3A1 -459.7630443121 3 ^3A1 -459.7578539244 1 ^1B1 -460.1578530489 2 ^1B1 -459.8199549972 3 ^1B1 -459.7621725826 1 ^3B1 -460.1718150616 2 ^3B1 -459.8358894320 3 ^3B1 -459.7774322018 1 ^1B2 -460.1578530489 2 ^1B2 -459.8199549972 3 ^1B2 -459.7621725826 1 ^3B2 -460.1718150616 2 ^3B2 -459.8358894320 3 ^3B2 -459.7774322018 1 ^1A2 -459.7112642577 2 ^1A2 -459.7097898189 3 ^1A2 -459.6823189229 1 ^3A2 -459.7350056639 2 ^3A2 -459.7295346372 3 ^3A2 -459.7073140823 Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2999850974 Total CC3 energy: -460.3106521117 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3218115 | 8.75694 | 70629.467 | 92.13 | | ^1A1 | 2 | 0.4961103 | 13.49985 | 108883.619 | 34.35 | | ^1A1 | 3 | 0.5625148 | 15.30681 | 123457.729 | 66.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1531867 | 4.16842 | 33620.594 | 99.33 | | ^3A1 | 2 | 0.5335009 | 14.51730 | 117089.923 | 97.06 | | ^3A1 | 3 | 0.5405433 | 14.70893 | 118635.534 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1345751 | 3.66197 | 29535.822 | 85.58 | | ^1B1 | 2 | 0.4716531 | 12.83433 | 103515.882 | 78.02 | | ^1B1 | 3 | 0.5130971 | 13.96208 | 112611.797 | 23.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1229949 | 3.34686 | 26994.259 | 96.72 | | ^3B1 | 2 | 0.4454152 | 12.12037 | 97757.346 | 71.81 | | ^3B1 | 3 | 0.4781931 | 13.01230 | 104951.250 | 84.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1345751 | 3.66197 | 29535.822 | 85.58 | | ^1B2 | 2 | 0.4716531 | 12.83433 | 103515.882 | 78.02 | | ^1B2 | 3 | 0.5130971 | 13.96208 | 112611.797 | 23.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1229949 | 3.34686 | 26994.259 | 96.72 | | ^3B2 | 2 | 0.4454152 | 12.12037 | 97757.346 | 71.81 | | ^3B2 | 3 | 0.4781931 | 13.01230 | 104951.250 | 84.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5043397 | 13.72378 | 110689.761 | 0.45 | | ^1A2 | 2 | 0.5871770 | 15.97790 | 128870.450 | 93.66 | | ^1A2 | 3 | 0.5881698 | 16.00491 | 129088.353 | 93.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4551291 | 12.38469 | 99889.297 | 0.83 | | ^3A2 | 2 | 0.5689295 | 15.48136 | 124865.585 | 98.46 | | ^3A2 | 3 | 0.5904347 | 16.06654 | 129585.432 | 98.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9888405777 2 ^1A1 -459.8145418333 3 ^1A1 -459.7481373040 1 ^3A1 -460.1574654130 2 ^3A1 -459.7771511635 3 ^3A1 -459.7701088398 1 ^1B1 -460.1760770047 2 ^1B1 -459.8389990431 3 ^1B1 -459.7975550046 1 ^3B1 -460.1876572151 2 ^3B1 -459.8652368661 3 ^3B1 -459.8324590271 1 ^1B2 -460.1760770047 2 ^1B2 -459.8389990431 3 ^1B2 -459.7975550046 1 ^3B2 -460.1876572151 2 ^3B2 -459.8652368661 3 ^3B2 -459.8324590271 1 ^1A2 -459.8063124474 2 ^1A2 -459.7234751330 3 ^1A2 -459.7224822931 1 ^3A2 -459.8555229832 2 ^3A2 -459.7417226401 3 ^3A2 -459.7202174323 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7030.797 1809.719 Date and time (Linux) : Thu Jan 16 10:50:21 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 57 minutes 11 seconds Total wall time used in DALTON: 30 minutes 10 seconds Date and time (Linux) : Thu Jan 16 10:50:21 2020 Host name : nazare094.cluster