************************************************************************ *************** 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 10:26:22 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 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.09804650 Isotope 1 1 : 0.00000000 0.00000000 -3.40195350 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 -3.4019534961 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 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 3.360345 0.000000 1.000000 0.000000 IC 3.360345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 150395.00 MHz ( 5.016637 cm-1) @ Nuclear repulsion energy : 4.857142857143 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 -1.73516293 -4.41034397 -14.71132396 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 0.26 seconds Total CPU time used in HERMIT: 0.31 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 -104.884251 -10.683411 -8.072280 -2.396790 -0.650071 -0.347397 -0.222224 -0.197849 -0.021874 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 10:26:22 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 -459.949997320 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004068 @ MULPOP H 0.06; Cl -0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.010239117 2.49D-01 -6.02D-02 5 2 2 0 Virial theorem: -V/T = 1.999959 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.014116291 7.49D-02 -3.88D-03 5 2 2 0 Virial theorem: -V/T = 2.001260 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.014563330 1.60D-02 -4.47D-04 5 2 2 0 Virial theorem: -V/T = 2.000869 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.014615159 4.57D-03 -5.18D-05 5 2 2 0 Virial theorem: -V/T = 2.000892 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.014619612 1.32D-03 -4.45D-06 5 2 2 0 Virial theorem: -V/T = 2.000899 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.014619881 1.16D-04 -2.69D-07 5 2 2 0 Virial theorem: -V/T = 2.000901 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.014619883 2.70D-05 -1.91D-09 5 2 2 0 Virial theorem: -V/T = 2.000901 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.014619883 4.56D-06 -8.50D-11 5 2 2 0 Virial theorem: -V/T = 2.000901 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 10 -460.014619883 8.07D-07 -2.39D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.014619883203 8.07D-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 -104.86349445 -10.58064365 -8.04707937 -1.05825014 -0.51114835 -0.00739092 0.30962467 0.36646338 0.48595972 0.66932818 0.72631363 1.23431670 1.45622843 1.76756299 1.88513755 2.24284173 2.25985791 2.39712107 2.66362400 3.37859015 3.96280206 4.33734278 4.61658485 4.66773518 5.45333491 2 B1 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569 1.73550363 2.25391017 2.37505872 2.41865506 3.56756849 3.88194901 4.36715952 3 B2 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569 1.73550363 2.25391017 2.37505872 2.41865506 3.56756849 3.88194901 4.36715952 4 A2 0.66932818 2.24284173 2.39712107 3.37859015 E(LUMO) : -0.00739092 au (symmetry 1) - E(HOMO) : -0.46439455 au (symmetry 2) ------------------------------------------ gap : 0.45700363 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.119 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.014619883203 @ Nuclear repulsion: 4.857142857143 @ Electronic energy: -464.871762740346 @ Final gradient norm: 0.000000806971 Date and time (Linux) : Thu Jan 16 10:26:22 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 -0.0001 0.1123 0.5275 0.6865 -0.1044 2 H :s -0.0000 -0.0003 0.0002 -0.0098 0.0079 -0.1615 1.8314 3 H :s -0.0000 -0.0004 -0.0001 -0.0279 -0.0318 0.6314 -1.6768 5 H :pz -0.0000 -0.0003 -0.0000 0.0116 0.0349 -0.0171 0.0009 6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756 7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756 8 H :dzz -0.0000 -0.0001 -0.0001 0.0014 0.0007 0.0067 -0.0791 9 Cl :s 1.0000 0.0006 0.0002 -0.0017 0.0007 0.0054 -0.0078 10 Cl :s -0.0001 -0.9949 0.0040 -0.0143 0.0006 0.0308 -0.0720 11 Cl :s -0.0004 0.0117 -0.0016 0.9472 -0.1474 -0.1258 -0.1096 12 Cl :s 0.0000 -0.0044 -0.0011 0.0056 0.0001 0.0395 0.2185 13 Cl :s 0.0002 0.0022 0.0006 0.0145 -0.0649 -0.4766 -0.3666 14 Cl :pz -0.0000 0.0040 1.0063 -0.0039 -0.0046 -0.1002 0.0199 15 Cl :pz 0.0001 0.0019 0.0243 -0.0201 -0.7442 0.2521 0.2418 16 Cl :pz -0.0000 -0.0002 -0.0083 0.0090 0.0180 0.1449 -0.0289 17 Cl :pz -0.0000 -0.0011 -0.0112 0.0059 0.0253 0.4886 -0.2171 18 Cl :dxx 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288 19 Cl :dyy 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0033 0.0114 0.0163 0.0641 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986 23 Cl :dzz 0.0000 -0.0016 0.0002 0.0041 0.0288 0.0586 0.2352 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037 26 Cl :fzzz -0.0000 -0.0002 -0.0019 0.0001 -0.0019 0.0158 -0.0021 Orbital 8 9 10 11 12 13 14 1 H :s 0.0976 -0.1685 0.0000 -0.0881 -1.1652 0.8217 -5.0060 2 H :s -0.4223 -0.0203 -0.0000 0.8756 0.8427 -0.7043 5.3561 3 H :s 0.6689 1.2168 -0.0000 -0.3430 -0.7157 -0.3649 1.2513 4 H :pz -0.0004 -0.0164 -0.0000 0.0249 0.0899 -0.0291 0.0245 5 H :pz -0.0688 0.1659 0.0000 -0.4875 -1.3584 0.2203 0.0569 6 H :dxx 0.0182 0.0061 -0.0036 -0.0366 -0.0692 0.0448 -0.3098 7 H :dyy 0.0182 0.0061 0.0036 -0.0366 -0.0692 0.0448 -0.3098 8 H :dzz 0.0131 -0.0074 0.0000 -0.0324 -0.0446 0.0559 -0.3672 9 Cl :s 0.0195 0.0338 0.0000 -0.0015 -0.0214 0.2249 0.0043 10 Cl :s 0.0437 0.1903 0.0000 -0.0181 -0.0793 1.8842 0.0255 11 Cl :s 0.3703 0.4833 0.0000 0.0294 0.0630 5.0775 0.0221 12 Cl :s 1.3662 0.7288 -0.0000 0.1803 -0.7528 -2.4929 0.0390 13 Cl :s -5.9439 -3.9336 -0.0000 -0.5781 3.8040 4.0757 -0.2191 14 Cl :pz 0.4034 -1.2496 0.0000 -0.5924 0.3218 -0.4343 -2.5066 15 Cl :pz 1.6137 -4.8577 0.0000 -2.2658 0.8262 -1.3105 -7.8566 16 Cl :pz -0.5641 1.7462 -0.0000 0.8375 -0.4850 0.6793 3.8720 17 Cl :pz -0.9687 3.7461 -0.0000 1.3587 -1.3863 0.5340 3.6905 18 Cl :dxx 0.2194 0.0867 -0.0825 0.0798 -0.1556 -0.4738 0.0116 19 Cl :dyy 0.2194 0.0867 0.0825 0.0798 -0.1556 -0.4738 0.0116 20 Cl :dzz 0.2158 0.1411 -0.0000 -0.0758 -0.0341 -0.4603 -0.0049 21 Cl :dxx 1.0060 0.5389 -0.4462 0.3098 -0.8226 -1.7498 0.0736 22 Cl :dyy 1.0060 0.5389 0.4462 0.3098 -0.8226 -1.7498 0.0736 23 Cl :dzz 1.0076 0.6442 -0.0000 -0.2390 -0.1395 -1.8118 -0.0980 24 Cl :fxxz -0.0619 0.1859 0.0018 0.1013 -0.0673 0.0933 0.4370 25 Cl :fyyz -0.0619 0.1859 -0.0018 0.1013 -0.0673 0.0933 0.4370 26 Cl :fzzz -0.0642 0.1885 -0.0000 0.0877 -0.0368 0.0779 0.4831 Orbital 15 1 H :s -4.4539 2 H :s 5.1456 3 H :s 0.8147 4 H :pz -0.0603 5 H :pz 0.7300 6 H :dxx -0.2899 7 H :dyy -0.2899 8 H :dzz -0.3063 9 Cl :s 0.0422 10 Cl :s 0.3460 11 Cl :s 0.9183 12 Cl :s -0.5181 13 Cl :s 0.9872 14 Cl :pz 3.3622 15 Cl :pz 10.8272 16 Cl :pz -5.1690 17 Cl :pz -4.5576 18 Cl :dxx -0.0465 19 Cl :dyy -0.0465 20 Cl :dzz -0.1382 21 Cl :dxx -0.3255 22 Cl :dyy -0.3255 23 Cl :dzz -0.6722 24 Cl :fxxz -0.5592 25 Cl :fyyz -0.5592 26 Cl :fzzz -0.6248 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032 2 H :px -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501 3 H :dxz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554 4 Cl :px -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074 5 Cl :px -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495 6 Cl :px 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626 7 Cl :px 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932 8 Cl :dxz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169 9 Cl :dxz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899 10 Cl :fxxx 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 11 Cl :fxyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 12 Cl :fxzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850 Orbital 8 9 10 11 12 1 H :px 0.0189 0.0000 0.3850 -1.2219 0.0822 2 H :px 0.1619 0.0000 -0.1050 0.7914 -0.0400 3 H :dxz -0.2304 0.0000 0.9350 0.3314 0.0841 4 Cl :px 0.1899 0.0000 -0.1498 -0.1127 -3.0110 5 Cl :px 0.6351 0.0000 -0.3162 -0.4631 -12.4368 6 Cl :px -0.2856 -0.0000 0.2871 0.1519 3.8072 7 Cl :px -0.3197 -0.0000 0.1331 0.0532 5.0321 8 Cl :dxz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115 9 Cl :dxz 0.1249 0.0000 0.2561 0.2409 0.0151 10 Cl :fxxx 0.1143 -0.2041 0.0395 0.0709 1.0730 11 Cl :fxyy 0.1143 0.6124 0.0395 0.0709 1.0730 12 Cl :fxzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032 2 H :py -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501 3 H :dyz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554 4 Cl :py -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074 5 Cl :py -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495 6 Cl :py 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626 7 Cl :py 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932 8 Cl :dyz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169 9 Cl :dyz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899 10 Cl :fxxy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 11 Cl :fyyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 12 Cl :fyzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850 Orbital 8 9 10 11 12 1 H :py 0.0189 0.0000 0.3850 -1.2219 0.0822 2 H :py 0.1619 -0.0000 -0.1050 0.7914 -0.0400 3 H :dyz -0.2304 0.0000 0.9350 0.3314 0.0841 4 Cl :py 0.1899 0.0000 -0.1498 -0.1127 -3.0110 5 Cl :py 0.6351 0.0000 -0.3162 -0.4631 -12.4368 6 Cl :py -0.2856 -0.0000 0.2871 0.1519 3.8072 7 Cl :py -0.3197 -0.0000 0.1331 0.0532 5.0321 8 Cl :dyz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115 9 Cl :dyz 0.1249 0.0000 0.2561 0.2409 0.0151 10 Cl :fxxy 0.1143 0.6124 0.0395 0.0709 1.0730 11 Cl :fyyy 0.1143 -0.2041 0.0395 0.0709 1.0730 12 Cl :fyzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0072 0.0336 -0.0627 0.9980 2 Cl :dxy 0.1650 -1.2346 -0.0046 0.0605 3 Cl :dxy 0.8924 0.8685 0.0088 -0.0721 4 Cl :fxyz -0.0036 -0.0005 0.9969 0.0812 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 10:26:22 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 : -460.2688033998017545 Iter. 1: Coupled cluster CC2 energy : -460.2687724191770826 Iter. 2: Coupled cluster CC2 energy : -460.2703811048540388 Iter. 3: Coupled cluster CC2 energy : -460.2706401404921621 Iter. 4: Coupled cluster CC2 energy : -460.2706147782909056 Iter. 5: Coupled cluster CC2 energy : -460.2706112222855950 Iter. 6: Coupled cluster CC2 energy : -460.2706147804425996 Iter. 7: Coupled cluster CC2 energy : -460.2706148074321391 Iter. 8: Coupled cluster CC2 energy : -460.2706146459418619 Iter. 9: Coupled cluster CC2 energy : -460.2706146653629276 Iter. 10: Coupled cluster CC2 energy : -460.2706146633519211 CC2 energy converged to within 0.10D-07 is -460.270614663352 Final 2-norm of the CC vector function: 3.64603386D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0146198832 Total MP2 energy: -460.2688033998 Total CC2 energy: -460.2706146634 +--------------------------------------------+ ! 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 0.3180561191 8.6547472568 2 0.5794930233 15.7688073042 3 0.6248874118 17.0040514497 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.952558544265514 @@ 1 2 -459.691121640045139 @@ 1 3 -459.645727251579558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8481 % Double Excitation Contribution : 3.1519 % ||T1||/||T2|| : 5.5431 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 | | 0.962918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.076574 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.055330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9318 % Double Excitation Contribution : 4.0682 % ||T1||/||T2|| : 4.8560 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 | | 0.886995 | | 1 1 | 3 5 | 87 | | 0.306292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.102981 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.056339 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.048820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2021 % Double Excitation Contribution : 7.7979 % ||T1||/||T2|| : 3.4386 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 | | 0.545072 | | 1 1 | 2 5 | 86 | | -0.259826 | | 1 1 | 3 5 | 87 | | 0.581763 | | 2 2 | 1 2 | 116 | | -0.277520 | | 3 3 | 1 2 | 136 | | -0.277520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.110835 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.057855 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.106182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192044 Printed all double excitations greater than 0.055849 -------------------------- 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 0.1324893559 3.6052187668 2 0.5355428946 14.5728634648 3 0.5443483269 14.8124714667 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.138125307462190 @@ 1 2 -459.735071768790135 @@ 1 3 -459.726266336474282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5600 % Double Excitation Contribution (+/-): 0.1131 % / 0.3269 % ||T1||/||T2|| : 15.0423 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 | | 0.969077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.014570 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.013832 | | 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.014869 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.014138 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.014138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3001 % Double Excitation Contribution (+/-): 0.1737 % / 0.5262 % ||T1||/||T2|| : 11.9115 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 | | 0.944978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.019676 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.021487 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017585 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.018663 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.018663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2528 % Double Excitation Contribution (+/-): 0.2657 % / 0.4816 % ||T1||/||T2|| : 11.5252 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 | | -0.677344 | | 3 3 | 1 2 | 136 | | -0.677344 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026335 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026335 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017288 ******************************************************************************* -------------------------- 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 0.1392430001 3.7889947743 2 0.4808134259 13.0835988643 3 0.5373927048 14.6231993625 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.131371663250775 @@ 2 2 -459.789801237494657 @@ 2 3 -459.733221958531487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3252 % Double Excitation Contribution : 5.6748 % ||T1||/||T2|| : 4.0770 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 | | 0.959391 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.164596 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.054950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9342 % Double Excitation Contribution : 6.0658 % ||T1||/||T2|| : 3.9352 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 | | 0.936251 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.166575 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.076972 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.058792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193839 Printed all double excitations greater than 0.049257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0137 % Double Excitation Contribution : 3.9863 % ||T1||/||T2|| : 4.9077 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 | | 0.962387 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.042843 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.066646 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.069301 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049591 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.061189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039931 ******************************************************************************* -------------------------- 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 0.1222200062 3.3257755455 2 0.4682632172 12.7420903150 3 0.5206412918 14.1673702274 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.148394657201379 @@ 2 2 -459.802351446137322 @@ 2 3 -459.749973371526323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution (+/-): 0.2114 % / 1.1251 % ||T1||/||T2|| : 8.5920 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 | | 0.977547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025874 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.068589 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.026187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2008 % Double Excitation Contribution (+/-): 0.5743 % / 1.2249 % ||T1||/||T2|| : 7.3878 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 | | 0.901056 | | 1 2 | 3 2 | 74 | | 0.352972 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.059040 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.074287 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028957 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.027313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.4798 % / 1.0203 % ||T1||/||T2|| : 8.1032 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 | | -0.314839 | | 1 2 | 3 2 | 74 | | 0.929524 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.024932 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.041478 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.045376 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026052 | | 1 2 2 2 | 20 2 1 1 | 70 107 | (+) 10670 | -0.025783 | | 1 2 2 2 | 20 2 1 1 | 70 107 | (-) 10670 | 0.031759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 ******************************************************************************* -------------------------- 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 0.1392430001 3.7889947743 2 0.4808134259 13.0835988643 3 0.5373927048 14.6231993625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.131371663250775 @@ 3 2 -459.789801237494657 @@ 3 3 -459.733221958531487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3252 % Double Excitation Contribution : 5.6748 % ||T1||/||T2|| : 4.0770 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 | | 0.959391 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.164596 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.054950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9342 % Double Excitation Contribution : 6.0658 % ||T1||/||T2|| : 3.9352 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 | | 0.936251 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.058792 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.076972 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.166575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193839 Printed all double excitations greater than 0.049257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0137 % Double Excitation Contribution : 3.9863 % ||T1||/||T2|| : 4.9077 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 | | 0.962387 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.042843 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.061189 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.066646 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049591 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.069301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039931 ******************************************************************************* -------------------------- 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 0.1222200062 3.3257755455 2 0.4682632172 12.7420903150 3 0.5206412918 14.1673702274 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.148394657201379 @@ 3 2 -459.802351446137322 @@ 3 3 -459.749973371526323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution (+/-): 0.2114 % / 1.1251 % ||T1||/||T2|| : 8.5920 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 | | 0.977547 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.068589 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.026187 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2008 % Double Excitation Contribution (+/-): 0.5743 % / 1.2249 % ||T1||/||T2|| : 7.3878 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 | | 0.901056 | | 1 3 | 3 2 | 82 | | 0.352972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.027313 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028957 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.059040 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.074287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.4798 % / 1.0203 % ||T1||/||T2|| : 8.1032 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 | | -0.314839 | | 1 3 | 3 2 | 82 | | 0.929524 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.024932 | | 3 2 1 2 | 10 4 3 2 | 30 119 | (+) 11830 | -0.025783 | | 3 2 1 2 | 10 4 3 2 | 30 119 | (-) 11830 | 0.031759 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.041478 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.045376 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 51 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 0.5929397871 16.1347123610 2 0.5946435748 16.1810747827 3 0.6610852181 17.9890438645 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.677674876222056 @@ 4 2 -459.675971088519987 @@ 4 3 -459.609529445279577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6880 % Double Excitation Contribution : 3.3120 % ||T1||/||T2|| : 5.4031 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 | | 0.687621 | | 3 2 | 1 2 | 31 | | 0.687621 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044849 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.052621 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038131 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.052621 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044849 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7982 % Double Excitation Contribution : 3.2018 % ||T1||/||T2|| : 5.4984 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 | | 0.684139 | | 3 2 | 1 2 | 31 | | -0.684139 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036135 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.052750 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036135 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.052750 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036135 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9180 % Double Excitation Contribution : 3.0820 % ||T1||/||T2|| : 5.6077 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 | | -0.678380 | | 3 2 | 2 2 | 32 | | 0.678380 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.038154 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.040115 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.038154 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.040115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035111 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 51 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 0.5730677024 15.5939654284 2 0.5967058269 16.2371915171 3 0.6338389162 17.2476342750 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.697546960949069 @@ 4 2 -459.673908836416160 @@ 4 3 -459.636775747186391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0566 % Double Excitation Contribution (+/-): 0.2740 % / 0.6694 % ||T1||/||T2|| : 10.2472 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 | | 0.691046 | | 3 2 | 1 2 | 31 | | 0.691046 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.020145 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.025580 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.020145 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.025580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9146 % Double Excitation Contribution (+/-): 0.2896 % / 0.7958 % ||T1||/||T2|| : 9.5463 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 | | 0.692930 | | 3 2 | 1 2 | 31 | | -0.692930 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021754 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.021038 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.026740 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.021038 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.026740 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1439 % Double Excitation Contribution (+/-): 0.2446 % / 0.6115 % ||T1||/||T2|| : 10.7613 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 | | -0.678668 | | 3 2 | 2 2 | 32 | | -0.678668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.020705 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.020705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018505 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 : -460.2706146633519211 Iter. 1: Coupled cluster CCSD energy : -460.2836848541688255 Iter. 2: Coupled cluster CCSD energy : -460.2912716604936918 Iter. 3: Coupled cluster CCSD energy : -460.2910088809957756 Iter. 4: Coupled cluster CCSD energy : -460.2911293606672416 Iter. 5: Coupled cluster CCSD energy : -460.2911479152484731 Iter. 6: Coupled cluster CCSD energy : -460.2911507539418494 Iter. 7: Coupled cluster CCSD energy : -460.2911500962051150 Iter. 8: Coupled cluster CCSD energy : -460.2911512631757205 Iter. 9: Coupled cluster CCSD energy : -460.2911510065302991 Iter. 10: Coupled cluster CCSD energy : -460.2911509570262183 Iter. 11: Coupled cluster CCSD energy : -460.2911509381357291 Iter. 12: Coupled cluster CCSD energy : -460.2911509481584176 Iter. 13: Coupled cluster CCSD energy : -460.2911509530094349 CCSD energy converged to within 0.10D-07 is -460.291150953009 Final 2-norm of the CC vector function: 6.03411403D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2706146634 Total CCSD energy: -460.2911509530 +--------------------------------------------+ ! 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 0.3160274487 8.5995443280 2 0.5263440028 14.3225488865 3 0.5673483441 15.4383337710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.975123504288376 @@ 1 2 -459.764806950221782 @@ 1 3 -459.723802608953179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9682 % Double Excitation Contribution : 7.0318 % ||T1||/||T2|| : 3.6361 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 | | 0.939485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.175597 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.061548 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.069863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192840 Printed all double excitations greater than 0.053035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3554 % Double Excitation Contribution : 48.6446 % ||T1||/||T2|| : 1.0275 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 | | 0.557551 | | 1 1 | 1 5 | 85 | | 0.171203 | | 1 1 | 2 5 | 86 | | -0.305284 | | 1 1 | 6 5 | 90 | | -0.186390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.495394 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.236702 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.170032 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.170032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.143325 Printed all double excitations greater than 0.139491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0568 % Double Excitation Contribution : 17.9432 % ||T1||/||T2|| : 2.1385 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 | | 0.474496 | | 1 1 | 2 5 | 86 | | 0.666399 | | 1 1 | 3 5 | 87 | | 0.282599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.185861 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.087237 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.095220 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.097930 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.097930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.181170 Printed all double excitations greater than 0.084719 -------------------------- 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 0.1344396349 3.6582885585 2 0.5335055233 14.5174237724 3 0.5406611523 14.7121383424 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.156711318101259 @@ 1 2 -459.757645429718934 @@ 1 3 -459.750489800719322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4184 % Double Excitation Contribution (+/-): 0.1167 % / 0.4649 % ||T1||/||T2|| : 13.0742 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 | | 0.968103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015936 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.015542 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017497 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016565 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0744 % Double Excitation Contribution (+/-): 0.1666 % / 1.7590 % ||T1||/||T2|| : 7.1367 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 | | -0.428751 | | 1 1 | 2 5 | 86 | | 0.783004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.055986 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028217 | | 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.031094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8954 Printed all single excitations greater than 0.198065 Printed all double excitations greater than 0.027753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6602 % Double Excitation Contribution (+/-): 0.2177 % / 1.1221 % ||T1||/||T2|| : 8.5813 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 | | -0.284219 | | 1 1 | 2 5 | 86 | | -0.344078 | | 2 2 | 1 2 | 116 | | -0.605053 | | 3 3 | 1 2 | 136 | | -0.605053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.027130 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.026288 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.035338 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.035338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023150 ******************************************************************************* -------------------------- 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 0.1300059389 3.5376415539 2 0.4800354273 13.0624284457 3 0.5363343956 14.5944013042 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.161145014074350 @@ 2 2 -459.811115525744242 @@ 2 3 -459.754816557389631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7606 % Double Excitation Contribution : 12.2394 % ||T1||/||T2|| : 2.6777 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 | | 0.923416 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.279514 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.080891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.187361 Printed all double excitations greater than 0.069970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1216 % Double Excitation Contribution : 12.8784 % ||T1||/||T2|| : 2.6010 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 | | 0.867262 | | 1 2 | 3 2 | 74 | | 0.267278 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.215048 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.080443 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.187619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186678 Printed all double excitations greater than 0.071773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6613 % Double Excitation Contribution : 5.3387 % ||T1||/||T2|| : 4.2109 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 | | -0.242705 | | 1 2 | 3 2 | 74 | | 0.934998 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.049626 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.079312 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.076760 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049080 | | 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.059695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194588 Printed all double excitations greater than 0.046211 ******************************************************************************* -------------------------- 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 0.1169988564 3.1837008341 2 0.4623554222 12.5813310340 3 0.5101828208 13.8827807546 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.174152096591797 @@ 2 2 -459.828795530847799 @@ 2 3 -459.780968132190651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2210 % Double Excitation Contribution (+/-): 0.1369 % / 2.6421 % ||T1||/||T2|| : 5.9147 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 | | 0.968816 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.126769 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.041527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2987 % Double Excitation Contribution (+/-): 0.6371 % / 7.0641 % ||T1||/||T2|| : 3.4619 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 | | -0.204485 | | 1 2 | 2 2 | 73 | | 0.819624 | | 1 2 | 3 2 | 74 | | 0.424997 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.216574 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.060023 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.102227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192144 Printed all double excitations greater than 0.055502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4936 % Double Excitation Contribution (+/-): 1.0438 % / 47.4625 % ||T1||/||T2|| : 1.0303 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 | | 0.252241 | | 1 2 | 2 2 | 73 | | 0.468096 | | 1 2 | 3 2 | 74 | | 0.259024 | | 1 2 | 6 2 | 77 | | -0.362167 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.648098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.143518 Printed all double excitations greater than 0.139293 ******************************************************************************* -------------------------- 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 0.1300059389 3.5376415539 2 0.4800354273 13.0624284457 3 0.5363343956 14.5944013042 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.161145014074350 @@ 3 2 -459.811115525744242 @@ 3 3 -459.754816557389574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7606 % Double Excitation Contribution : 12.2394 % ||T1||/||T2|| : 2.6777 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 | | 0.923416 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.279514 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.080891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.187361 Printed all double excitations greater than 0.069970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1216 % Double Excitation Contribution : 12.8784 % ||T1||/||T2|| : 2.6010 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 | | 0.867262 | | 1 3 | 3 2 | 82 | | 0.267278 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.215048 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.080443 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.187619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186678 Printed all double excitations greater than 0.071773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6613 % Double Excitation Contribution : 5.3387 % ||T1||/||T2|| : 4.2109 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 | | -0.242705 | | 1 3 | 3 2 | 82 | | 0.934998 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.049626 | | 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.059695 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.079312 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049080 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.076760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194588 Printed all double excitations greater than 0.046211 ******************************************************************************* -------------------------- 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 0.1169988564 3.1837008341 2 0.4623554222 12.5813310340 3 0.5101828208 13.8827807546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.174152096591797 @@ 3 2 -459.828795530847856 @@ 3 3 -459.780968132190651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2210 % Double Excitation Contribution (+/-): 0.1369 % / 2.6421 % ||T1||/||T2|| : 5.9147 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 | | 0.968816 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.126769 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.041527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2987 % Double Excitation Contribution (+/-): 0.6371 % / 7.0641 % ||T1||/||T2|| : 3.4619 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 | | -0.204485 | | 1 3 | 2 2 | 81 | | 0.819624 | | 1 3 | 3 2 | 82 | | 0.424997 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.216574 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.060023 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.102227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192144 Printed all double excitations greater than 0.055502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4936 % Double Excitation Contribution (+/-): 1.0438 % / 47.4625 % ||T1||/||T2|| : 1.0303 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 | | 0.252241 | | 1 3 | 2 2 | 81 | | 0.468096 | | 1 3 | 3 2 | 82 | | 0.259024 | | 1 3 | 6 2 | 85 | | -0.362167 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.648098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.143518 Printed all double excitations greater than 0.139293 ******************************************************************************* -------------------------- 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 0.5875397083 15.9877687399 2 0.5894426592 16.0395506682 3 0.6029971252 16.4083864504 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.703611244756530 @@ 4 2 -459.701708293847673 @@ 4 3 -459.688153827841973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3787 % Double Excitation Contribution : 7.6213 % ||T1||/||T2|| : 3.4815 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 | | 0.674629 | | 3 2 | 1 2 | 31 | | 0.674629 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.155945 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059064 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192228 Printed all double excitations greater than 0.055213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1487 % Double Excitation Contribution : 4.8513 % ||T1||/||T2|| : 4.4287 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 | | 0.679788 | | 3 2 | 1 2 | 31 | | -0.679788 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.063398 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.063398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1756 % Double Excitation Contribution : 89.8244 % ||T1||/||T2|| : 0.3366 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 | | 0.187906 | | 2 3 | 2 2 | 52 | | 0.123349 | | 3 2 | 1 2 | 31 | | 0.187906 | | 3 2 | 2 2 | 32 | | 0.123349 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.879948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.063798 Printed all double excitations greater than 0.189551 ******************************************************************************* -------------------------- 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 0.5495801445 14.9548364668 2 0.5697989358 15.5050177648 3 0.5917499049 16.1023340186 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.741570808487154 @@ 4 2 -459.721352017196239 @@ 4 3 -459.699401048105415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1040 % Double Excitation Contribution (+/-): 0.3159 % / 91.5801 % ||T1||/||T2|| : 0.2970 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 | | -0.184907 | | 2 3 | 2 2 | 52 | | 0.074474 | | 3 2 | 1 2 | 31 | | 0.184907 | | 3 2 | 2 2 | 32 | | -0.074474 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.891468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.056935 Printed all double excitations greater than 0.191725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.2062 % / 1.0170 % ||T1||/||T2|| : 8.9863 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 | | 0.691545 | | 3 2 | 1 2 | 31 | | 0.691545 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.032883 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.032883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4334 % Double Excitation Contribution (+/-): 0.2126 % / 1.3540 % ||T1||/||T2|| : 7.9266 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 | | 0.692031 | | 3 2 | 1 2 | 31 | | -0.692031 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.033313 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.025858 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.033824 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033824 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.025858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025033 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 : -460.2911509530094349 Iter. 1: Coupled cluster CC3 energy : -460.3011325425213158 Iter. 2: Coupled cluster CC3 energy : -460.3016291319276547 Iter. 3: Coupled cluster CC3 energy : -460.3021072325516343 Iter. 4: Coupled cluster CC3 energy : -460.3021489464501883 Iter. 5: Coupled cluster CC3 energy : -460.3021400111443882 Iter. 6: Coupled cluster CC3 energy : -460.3021398236885489 Iter. 7: Coupled cluster CC3 energy : -460.3021400025347134 Iter. 8: Coupled cluster CC3 energy : -460.3021395603919927 Iter. 9: Coupled cluster CC3 energy : -460.3021395365305466 Iter. 10: Coupled cluster CC3 energy : -460.3021395325085905 CC3 energy converged to within 0.10D-07 is -460.302139532509 Final 2-norm of the CC vector function: 8.60033537D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2911509530 Total CC3 energy: -460.3021395325 +--------------------------------------------+ ! 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= 0.567348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3087326423 8.4010425476 2 0.4756608951 12.9433913707 3 0.5482525138 14.9187097960 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.993406890215340 @@ 1 2 -459.826478637391176 @@ 1 3 -459.753887018749310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0975 % Double Excitation Contribution : 8.9025 % ||T1||/||T2|| : 3.1989 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 | | 0.931958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.211741 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.074128 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190890 Printed all double excitations greater than 0.059674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9568 % Double Excitation Contribution : 68.0432 % ||T1||/||T2|| : 0.6853 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 | | 0.421017 | | 1 1 | 1 5 | 85 | | 0.223944 | | 1 1 | 2 5 | 86 | | -0.200026 | | 1 1 | 6 5 | 90 | | -0.160819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.520636 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.200037 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.338343 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.338343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.113061 Printed all double excitations greater than 0.164977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4870 % Double Excitation Contribution : 49.5130 % ||T1||/||T2|| : 1.0098 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 | | 0.233624 | | 1 1 | 1 5 | 85 | | -0.167778 | | 1 1 | 2 5 | 86 | | 0.580673 | | 1 1 | 3 5 | 87 | | 0.235119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.154372 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.355790 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.184824 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.307161 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.307161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.142108 Printed all double excitations greater than 0.140731 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= 0.548253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308841 8.403983 2 0.476248 12.959377 3 0.548604 14.928262 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= 0.548604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308839 8.403935 2 0.476240 12.959153 3 0.548599 14.928139 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.753540516278065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1124 % Double Excitation Contribution : 8.8876 % ||T1||/||T2|| : 3.2018 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 | | 0.932019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.211467 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.074046 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190906 Printed all double excitations greater than 0.059624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1464 % Double Excitation Contribution : 67.8536 % ||T1||/||T2|| : 0.6883 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 | | 0.422430 | | 1 1 | 1 5 | 85 | | 0.223914 | | 1 1 | 2 5 | 86 | | -0.200984 | | 1 1 | 6 5 | 90 | | -0.161309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.521260 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.200770 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.336250 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.336250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9128 Printed all single excitations greater than 0.113396 Printed all double excitations greater than 0.164747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1088 % Double Excitation Contribution : 48.8912 % ||T1||/||T2|| : 1.0224 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 | | 0.239568 | | 1 1 | 1 5 | 85 | | -0.165184 | | 1 1 | 2 5 | 86 | | 0.583461 | | 1 1 | 3 5 | 87 | | 0.236461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.156115 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.351648 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.183457 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.304142 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.304142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.142981 Printed all double excitations greater than 0.139844 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= 0.476240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309224 8.414425 2 0.478339 13.016265 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= 0.478339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309215 8.414162 2 0.478285 13.014793 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.823854672964785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1639 % Double Excitation Contribution : 8.8361 % ||T1||/||T2|| : 3.2121 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 | | 0.932205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.210544 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.073703 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8179 % Double Excitation Contribution : 67.1821 % ||T1||/||T2|| : 0.6989 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 | | 0.427469 | | 1 1 | 1 5 | 85 | | 0.223690 | | 1 1 | 2 5 | 86 | | -0.204353 | | 1 1 | 6 5 | 90 | | -0.163000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.523288 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.203354 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.328876 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.328876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.114574 Printed all double excitations greater than 0.163929 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310034 8.436444 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310030 8.436358 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 -459.992109089032169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2768 % Double Excitation Contribution : 8.7232 % ||T1||/||T2|| : 3.2348 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 | | 0.932630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.208456 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.072983 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059070 -------------------------- 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= 0.540661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368227629 3.7231367712 2 0.5274742725 14.3533050908 3 0.5385900844 14.6557817196 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.165316769562708 @@ 1 2 -459.774665259974938 @@ 1 3 -459.763549448060530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.1321 % / 0.5260 % ||T1||/||T2|| : 12.2858 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 | | 0.968153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018073 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017064 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018830 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017991 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3981 % Double Excitation Contribution (+/-): 0.2249 % / 4.3770 % ||T1||/||T2|| : 4.5530 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 | | -0.668930 | | 1 1 | 2 5 | 86 | | 0.512754 | | 2 2 | 2 2 | 117 | | 0.216449 | | 3 3 | 2 2 | 137 | | 0.216449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.100819 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.044720 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.051828 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.051828 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.044720 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.051828 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.051828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0936 % Double Excitation Contribution (+/-): 0.2140 % / 1.6924 % ||T1||/||T2|| : 7.1733 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 | | -0.276591 | | 1 1 | 2 5 | 86 | | -0.653200 | | 2 2 | 1 2 | 116 | | -0.456428 | | 3 3 | 1 2 | 136 | | -0.456428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.031772 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.047462 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.040562 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.040562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027614 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= 0.538590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136823 3.723142 2 0.527476 14.353350 3 0.538589 14.655755 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 -459.763550416477813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.1321 % / 0.5260 % ||T1||/||T2|| : 12.2858 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 | | 0.968152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018073 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017064 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018830 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017991 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3977 % Double Excitation Contribution (+/-): 0.2250 % / 4.3774 % ||T1||/||T2|| : 4.5528 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 | | -0.668973 | | 1 1 | 2 5 | 86 | | 0.512644 | | 2 2 | 2 2 | 117 | | 0.216450 | | 3 3 | 2 2 | 137 | | 0.216450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.100824 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.044722 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.051831 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.051831 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.044722 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.051831 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.051831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0938 % Double Excitation Contribution (+/-): 0.2140 % / 1.6922 % ||T1||/||T2|| : 7.1736 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 | | -0.276540 | | 1 1 | 2 5 | 86 | | -0.653241 | | 2 2 | 1 2 | 116 | | -0.456415 | | 3 3 | 1 2 | 136 | | -0.456415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.031764 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.047461 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.040561 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.040561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027613 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= 0.527476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136825 3.723198 2 0.527549 14.355344 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.774590336026506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.1321 % / 0.5260 % ||T1||/||T2|| : 12.2864 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 | | 0.968153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018067 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017063 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018830 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017990 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4194 % Double Excitation Contribution (+/-): 0.2247 % / 4.3559 % ||T1||/||T2|| : 4.5641 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 | | -0.667963 | | 1 1 | 2 5 | 86 | | 0.513823 | | 2 2 | 2 2 | 117 | | 0.216430 | | 3 3 | 2 2 | 137 | | 0.216430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.100554 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.044593 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.051658 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.051658 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.044593 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.051658 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.051658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9103 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042805 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137079 3.730104 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137079 3.730103 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 -460.165060750382054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3523 % Double Excitation Contribution (+/-): 0.1298 % / 0.5179 % ||T1||/||T2|| : 12.3847 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 | | 0.968143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.017692 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.016853 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018694 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017835 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016097 ******************************************************************************* -------------------------- 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= 0.536334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197112245 3.2575081234 2 0.4657626103 12.6740453401 3 0.4990460850 13.5797347561 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.182428308036094 @@ 2 2 -459.836376922185934 @@ 2 3 -459.803093447555057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4982 % Double Excitation Contribution : 16.5018 % ||T1||/||T2|| : 2.2494 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 | | 0.899729 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.337926 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.090223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182755 Printed all double excitations greater than 0.081245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0879 % Double Excitation Contribution : 41.9121 % ||T1||/||T2|| : 1.1773 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 | | -0.297229 | | 1 2 | 2 2 | 73 | | 0.664295 | | 1 2 | 3 2 | 74 | | 0.201438 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.548830 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.233083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.152431 Printed all double excitations greater than 0.129479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3445 % Double Excitation Contribution : 58.6555 % ||T1||/||T2|| : 0.8396 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 | | 0.161449 | | 1 2 | 2 2 | 73 | | 0.584819 | | 1 2 | 6 2 | 77 | | -0.162249 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.710618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.128599 Printed all double excitations greater than 0.153174 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= 0.499046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119934 3.263575 2 0.466175 12.685256 3 0.499776 13.599600 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= 0.499776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119930 3.263466 2 0.466169 12.685098 3 0.499762 13.599220 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.802377392135099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5804 % Double Excitation Contribution : 16.4196 % ||T1||/||T2|| : 2.2562 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 | | 0.900198 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.336854 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.090097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182845 Printed all double excitations greater than 0.081042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0652 % Double Excitation Contribution : 40.9348 % ||T1||/||T2|| : 1.2012 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 | | -0.294629 | | 1 2 | 2 2 | 73 | | 0.672236 | | 1 2 | 3 2 | 74 | | 0.203193 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.540202 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.232985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.153708 Printed all double excitations greater than 0.127961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3001 % Double Excitation Contribution : 59.6999 % ||T1||/||T2|| : 0.8216 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 | | 0.165259 | | 1 2 | 2 2 | 73 | | 0.574938 | | 1 2 | 6 2 | 77 | | -0.163451 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.717949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.126965 Printed all double excitations greater than 0.154531 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= 0.466169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120124 3.268738 2 0.466516 12.694549 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= 0.466516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120122 3.268687 2 0.466513 12.694475 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.835626156408011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6521 % Double Excitation Contribution : 16.3479 % ||T1||/||T2|| : 2.2621 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 | | 0.900605 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.335913 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182923 Printed all double excitations greater than 0.080865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9201 % Double Excitation Contribution : 40.0799 % ||T1||/||T2|| : 1.2227 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 | | -0.292303 | | 1 2 | 2 2 | 73 | | 0.678987 | | 1 2 | 3 2 | 74 | | 0.205165 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.532591 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.232833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.154816 Printed all double excitations greater than 0.126617 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121889 3.316779 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121882 3.316571 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.180257796512365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2601 % Double Excitation Contribution : 15.7399 % ||T1||/||T2|| : 2.3137 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 | | 0.904055 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.327903 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.088983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.183587 Printed all double excitations greater than 0.079347 ******************************************************************************* -------------------------- 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= 0.510183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1097723337 2.9870571492 2 0.4282707181 11.6538390552 3 0.4749107897 12.9229799645 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.192367198761985 @@ 2 2 -459.873868814439959 @@ 2 3 -459.827228742789259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1837 % Double Excitation Contribution (+/-): 0.1610 % / 3.6553 % ||T1||/||T2|| : 5.0203 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 | | 0.962827 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.156264 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2878 % Double Excitation Contribution (+/-): 1.8925 % / 44.8197 % ||T1||/||T2|| : 1.0681 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 | | -0.432510 | | 1 2 | 2 2 | 73 | | 0.478937 | | 1 2 | 3 2 | 74 | | 0.270845 | | 1 2 | 6 2 | 77 | | 0.169688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.621560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.145997 Printed all double excitations greater than 0.136693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4506 % Double Excitation Contribution (+/-): 0.2764 % / 7.2730 % ||T1||/||T2|| : 3.4994 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 | | 0.845775 | | 1 2 | 3 2 | 74 | | 0.379430 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.227109 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.073940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192302 Printed all double excitations greater than 0.054952 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= 0.474911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109932 2.991412 2 0.429084 11.675972 3 0.475144 12.929316 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= 0.475144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109932 2.991397 2 0.429079 11.675846 3 0.475143 12.929307 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.826996244154657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2044 % Double Excitation Contribution (+/-): 0.1605 % / 3.6351 % ||T1||/||T2|| : 5.0345 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 | | 0.962954 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.155707 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8500 % Double Excitation Contribution (+/-): 1.8791 % / 44.2709 % ||T1||/||T2|| : 1.0802 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 | | -0.429929 | | 1 2 | 2 2 | 73 | | 0.486034 | | 1 2 | 3 2 | 74 | | 0.273410 | | 1 2 | 6 2 | 77 | | 0.167939 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.617362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.146765 Printed all double excitations greater than 0.135868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2550 % Double Excitation Contribution (+/-): 0.2716 % / 7.4734 % ||T1||/||T2|| : 3.4513 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 | | 0.844128 | | 1 2 | 3 2 | 74 | | 0.379298 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.231554 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.072482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055660 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= 0.429079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110134 2.996901 2 0.430092 11.703402 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= 0.430092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110132 2.996850 2 0.430078 11.703031 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.872061039057542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2299 % Double Excitation Contribution (+/-): 0.1598 % / 3.6102 % ||T1||/||T2|| : 5.0522 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 | | 0.963111 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.155020 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5792 % Double Excitation Contribution (+/-): 1.8619 % / 43.5589 % ||T1||/||T2|| : 1.0962 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 | | -0.426620 | | 1 2 | 2 2 | 73 | | 0.495115 | | 1 2 | 3 2 | 74 | | 0.276560 | | 1 2 | 6 2 | 77 | | 0.165627 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.611896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.147755 Printed all double excitations greater than 0.134790 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111384 3.030921 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111383 3.030893 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 -460.190756273489342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3752 % Double Excitation Contribution (+/-): 0.1562 % / 3.4687 % ||T1||/||T2|| : 5.1563 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 | | 0.963988 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.151079 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038078 ******************************************************************************* -------------------------- 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= 0.536334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197112245 3.2575081234 2 0.4657626103 12.6740453401 3 0.4990460850 13.5797347561 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.182428308036094 @@ 3 2 -459.836376922185934 @@ 3 3 -459.803093447555057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4982 % Double Excitation Contribution : 16.5018 % ||T1||/||T2|| : 2.2494 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 | | 0.899729 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.337926 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.090223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182755 Printed all double excitations greater than 0.081245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0879 % Double Excitation Contribution : 41.9121 % ||T1||/||T2|| : 1.1773 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 | | -0.297229 | | 1 3 | 2 2 | 81 | | 0.664295 | | 1 3 | 3 2 | 82 | | 0.201438 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.548830 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.233083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.152431 Printed all double excitations greater than 0.129479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3445 % Double Excitation Contribution : 58.6555 % ||T1||/||T2|| : 0.8396 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 | | 0.161449 | | 1 3 | 2 2 | 81 | | 0.584819 | | 1 3 | 6 2 | 85 | | -0.162249 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.710618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.128599 Printed all double excitations greater than 0.153174 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= 0.499046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119934 3.263575 2 0.466175 12.685256 3 0.499776 13.599600 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= 0.499776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119930 3.263466 2 0.466169 12.685098 3 0.499762 13.599220 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.802377392135099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5804 % Double Excitation Contribution : 16.4196 % ||T1||/||T2|| : 2.2562 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 | | 0.900198 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.336854 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.090097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182845 Printed all double excitations greater than 0.081042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0652 % Double Excitation Contribution : 40.9348 % ||T1||/||T2|| : 1.2012 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 | | -0.294629 | | 1 3 | 2 2 | 81 | | 0.672236 | | 1 3 | 3 2 | 82 | | 0.203193 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.540202 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.232985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.153708 Printed all double excitations greater than 0.127961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3001 % Double Excitation Contribution : 59.6999 % ||T1||/||T2|| : 0.8216 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 | | 0.165259 | | 1 3 | 2 2 | 81 | | 0.574938 | | 1 3 | 6 2 | 85 | | -0.163451 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.717949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.126965 Printed all double excitations greater than 0.154531 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= 0.466169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120124 3.268738 2 0.466516 12.694549 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= 0.466516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120122 3.268687 2 0.466513 12.694475 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.835626156408011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6521 % Double Excitation Contribution : 16.3479 % ||T1||/||T2|| : 2.2621 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 | | 0.900605 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.335913 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182923 Printed all double excitations greater than 0.080865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9201 % Double Excitation Contribution : 40.0799 % ||T1||/||T2|| : 1.2227 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 | | -0.292303 | | 1 3 | 2 2 | 81 | | 0.678987 | | 1 3 | 3 2 | 82 | | 0.205165 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.532591 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.232833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.154816 Printed all double excitations greater than 0.126617 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121889 3.316779 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121882 3.316571 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.180257796512365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2601 % Double Excitation Contribution : 15.7399 % ||T1||/||T2|| : 2.3137 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 | | 0.904055 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.327903 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.088983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.183587 Printed all double excitations greater than 0.079347 ******************************************************************************* -------------------------- 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= 0.510183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1097723337 2.9870571492 2 0.4282707181 11.6538390552 3 0.4749107897 12.9229799645 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.192367198761985 @@ 3 2 -459.873868814439959 @@ 3 3 -459.827228742789202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1837 % Double Excitation Contribution (+/-): 0.1610 % / 3.6553 % ||T1||/||T2|| : 5.0203 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 | | 0.962827 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.156264 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2878 % Double Excitation Contribution (+/-): 1.8925 % / 44.8197 % ||T1||/||T2|| : 1.0681 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 | | -0.432510 | | 1 3 | 2 2 | 81 | | 0.478937 | | 1 3 | 3 2 | 82 | | 0.270845 | | 1 3 | 6 2 | 85 | | 0.169688 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.621560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.145997 Printed all double excitations greater than 0.136693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4506 % Double Excitation Contribution (+/-): 0.2764 % / 7.2730 % ||T1||/||T2|| : 3.4994 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 | | 0.845775 | | 1 3 | 3 2 | 82 | | 0.379430 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.227109 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.073940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192302 Printed all double excitations greater than 0.054952 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= 0.474911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109932 2.991412 2 0.429084 11.675972 3 0.475144 12.929316 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= 0.475144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109932 2.991397 2 0.429079 11.675846 3 0.475143 12.929307 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.826996244154657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2044 % Double Excitation Contribution (+/-): 0.1605 % / 3.6351 % ||T1||/||T2|| : 5.0345 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 | | 0.962954 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.155707 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8500 % Double Excitation Contribution (+/-): 1.8791 % / 44.2709 % ||T1||/||T2|| : 1.0802 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 | | -0.429929 | | 1 3 | 2 2 | 81 | | 0.486034 | | 1 3 | 3 2 | 82 | | 0.273410 | | 1 3 | 6 2 | 85 | | 0.167939 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.617362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.146765 Printed all double excitations greater than 0.135868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2550 % Double Excitation Contribution (+/-): 0.2716 % / 7.4734 % ||T1||/||T2|| : 3.4513 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 | | 0.844128 | | 1 3 | 3 2 | 82 | | 0.379298 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.231554 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.072482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055660 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= 0.429079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110134 2.996901 2 0.430092 11.703402 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= 0.430092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110132 2.996850 2 0.430078 11.703031 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.872061039057542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2299 % Double Excitation Contribution (+/-): 0.1598 % / 3.6102 % ||T1||/||T2|| : 5.0522 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 | | 0.963111 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.155020 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5792 % Double Excitation Contribution (+/-): 1.8619 % / 43.5589 % ||T1||/||T2|| : 1.0962 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 | | -0.426620 | | 1 3 | 2 2 | 81 | | 0.495115 | | 1 3 | 3 2 | 82 | | 0.276560 | | 1 3 | 6 2 | 85 | | 0.165627 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.611896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.147755 Printed all double excitations greater than 0.134790 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111384 3.030921 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111383 3.030893 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 -460.190756273489285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3752 % Double Excitation Contribution (+/-): 0.1562 % / 3.4687 % ||T1||/||T2|| : 5.1563 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 | | 0.963988 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.151079 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038078 ******************************************************************************* -------------------------- 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= 0.602997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4816928781 13.1075299761 2 0.5862944538 15.9538836431 3 0.5873706453 15.9831683030 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.820446654448915 @@ 4 2 -459.715845078688858 @@ 4 3 -459.714768887205992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2954 % Double Excitation Contribution : 99.7046 % ||T1||/||T2|| : 0.0544 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 | | -0.025216 | | 2 3 | 2 2 | 52 | | 0.026957 | | 3 2 | 1 2 | 31 | | -0.025216 | | 3 2 | 2 2 | 32 | | 0.026957 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.948699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.010871 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3910 % Double Excitation Contribution : 6.6090 % ||T1||/||T2|| : 3.7591 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 | | 0.676311 | | 3 2 | 1 2 | 31 | | 0.676311 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057666 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.083123 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.083123 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7121 % Double Excitation Contribution : 6.2879 % ||T1||/||T2|| : 3.8605 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 | | 0.674504 | | 3 2 | 1 2 | 31 | | -0.674504 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.082166 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193610 Printed all double excitations greater than 0.050151 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= 0.587371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482697 13.134851 2 0.586311 15.954325 3 0.587384 15.983519 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.714755997095267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3003 % Double Excitation Contribution : 99.6997 % ||T1||/||T2|| : 0.0549 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 | | -0.025584 | | 2 3 | 2 2 | 52 | | 0.027051 | | 3 2 | 1 2 | 31 | | -0.025584 | | 3 2 | 2 2 | 32 | | 0.027051 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.948458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.010960 Printed all double excitations greater than 0.199699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4017 % Double Excitation Contribution : 6.5983 % ||T1||/||T2|| : 3.7624 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 | | 0.676347 | | 3 2 | 1 2 | 31 | | 0.676347 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057616 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.082989 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082989 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7233 % Double Excitation Contribution : 6.2767 % ||T1||/||T2|| : 3.8642 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 | | 0.674541 | | 3 2 | 1 2 | 31 | | -0.674541 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.082011 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050107 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= 0.586311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482765 13.136694 2 0.586311 15.954333 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 -459.715828579032291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3007 % Double Excitation Contribution : 99.6993 % ||T1||/||T2|| : 0.0549 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 | | -0.025611 | | 2 3 | 2 2 | 52 | | 0.027067 | | 3 2 | 1 2 | 31 | | -0.025611 | | 3 2 | 2 2 | 32 | | 0.027067 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.948453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.010968 Printed all double excitations greater than 0.199699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4016 % Double Excitation Contribution : 6.5984 % ||T1||/||T2|| : 3.7623 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 | | 0.676347 | | 3 2 | 1 2 | 31 | | 0.676347 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057615 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.082989 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082989 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051375 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488939 13.304698 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488592 13.295252 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488611 13.295787 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.813528346154442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3383 % Double Excitation Contribution : 99.6617 % ||T1||/||T2|| : 0.0583 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 | | -0.028002 | | 2 3 | 2 2 | 52 | | 0.028084 | | 3 2 | 1 2 | 31 | | -0.028002 | | 3 2 | 2 2 | 32 | | 0.028084 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.947069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.011633 Printed all double excitations greater than 0.199661 ******************************************************************************* -------------------------- 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= 0.591750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4301478417 11.7049181872 2 0.5682553530 15.4630147401 3 0.5896601104 16.0454678161 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.871991690822085 @@ 4 2 -459.733884179498716 @@ 4 3 -459.712479422154786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5848 % Double Excitation Contribution (+/-): 0.2287 % / 99.1865 % ||T1||/||T2|| : 0.0767 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 | | -0.034383 | | 2 3 | 2 2 | 52 | | 0.037341 | | 3 2 | 1 2 | 31 | | 0.034383 | | 3 2 | 2 2 | 32 | | -0.037341 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.946948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.015294 Printed all double excitations greater than 0.199414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3916 % Double Excitation Contribution (+/-): 0.2656 % / 1.3428 % ||T1||/||T2|| : 7.8214 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 | | 0.690644 | | 3 2 | 1 2 | 31 | | 0.690644 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.042283 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.2960 % / 1.6438 % ||T1||/||T2|| : 7.1100 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 | | 0.691355 | | 3 2 | 1 2 | 31 | | -0.691355 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028067 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.043569 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.043569 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 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= 0.589660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430285 11.708663 2 0.568252 15.462927 3 0.589657 16.045379 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 -459.712482693565448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5857 % Double Excitation Contribution (+/-): 0.2288 % / 99.1855 % ||T1||/||T2|| : 0.0768 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 | | -0.034441 | | 2 3 | 2 2 | 52 | | 0.037343 | | 3 2 | 1 2 | 31 | | 0.034441 | | 3 2 | 2 2 | 32 | | -0.037343 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.946921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.015306 Printed all double excitations greater than 0.199413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3916 % Double Excitation Contribution (+/-): 0.2656 % / 1.3428 % ||T1||/||T2|| : 7.8214 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 | | 0.690644 | | 3 2 | 1 2 | 31 | | 0.690644 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.042283 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution (+/-): 0.2960 % / 1.6438 % ||T1||/||T2|| : 7.1100 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 | | 0.691355 | | 3 2 | 1 2 | 31 | | -0.691355 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028067 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.043568 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.043568 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 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= 0.568252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431679 11.746597 2 0.568262 15.463204 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.733877231153201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5980 % Double Excitation Contribution (+/-): 0.2299 % / 99.1720 % ||T1||/||T2|| : 0.0776 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 | | -0.035009 | | 2 3 | 2 2 | 52 | | 0.037618 | | 3 2 | 1 2 | 31 | | 0.035009 | | 3 2 | 2 2 | 32 | | -0.037618 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.946562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.015467 Printed all double excitations greater than 0.199401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.2647 % / 1.3402 % ||T1||/||T2|| : 7.8299 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 | | 0.690654 | | 3 2 | 1 2 | 31 | | 0.690654 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.042216 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.042216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439743 11.966010 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439304 11.954057 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439328 11.954711 Converged root to diff. -0.000024 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.862811975440593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6772 % Double Excitation Contribution (+/-): 0.2357 % / 99.0870 % ||T1||/||T2|| : 0.0826 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 | | -0.038733 | | 2 3 | 2 2 | 52 | | 0.039058 | | 3 2 | 1 2 | 31 | | 0.038733 | | 3 2 | 2 2 | 32 | | -0.039058 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.944587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.016459 Printed all double excitations greater than 0.199322 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0146198832 Total MP2 energy: -460.2688033998 Total CC2 energy: -460.2706146634 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3180561 | 8.65475 | 69805.249 | 96.85 | | ^1A1 | 2 | 0.5794930 | 15.76881 | 127184.016 | 95.93 | | ^1A1 | 3 | 0.6248874 | 17.00405 | 137146.933 | 92.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1324894 | 3.60522 | 29078.052 | 99.56 | | ^3A1 | 2 | 0.5355429 | 14.57286 | 117538.078 | 99.30 | | ^3A1 | 3 | 0.5443483 | 14.81247 | 119470.647 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1392430 | 3.78899 | 30560.306 | 94.33 | | ^1B1 | 2 | 0.4808134 | 13.08360 | 105526.348 | 93.93 | | ^1B1 | 3 | 0.5373927 | 14.62320 | 117944.065 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1222200 | 3.32578 | 26824.191 | 98.66 | | ^3B1 | 2 | 0.4682632 | 12.74209 | 102771.896 | 98.20 | | ^3B1 | 3 | 0.5206413 | 14.16737 | 114267.555 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1392430 | 3.78899 | 30560.306 | 94.33 | | ^1B2 | 2 | 0.4808134 | 13.08360 | 105526.348 | 93.93 | | ^1B2 | 3 | 0.5373927 | 14.62320 | 117944.065 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1222200 | 3.32578 | 26824.191 | 98.66 | | ^3B2 | 2 | 0.4682632 | 12.74209 | 102771.896 | 98.20 | | ^3B2 | 3 | 0.5206413 | 14.16737 | 114267.555 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5929398 | 16.13471 | 130135.240 | 96.69 | | ^1A2 | 2 | 0.5946436 | 16.18107 | 130509.178 | 96.80 | | ^1A2 | 3 | 0.6610852 | 17.98904 | 145091.433 | 96.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5730677 | 15.59397 | 125773.822 | 99.06 | | ^3A2 | 2 | 0.5967058 | 16.23719 | 130961.790 | 98.91 | | ^3A2 | 3 | 0.6338389 | 17.24763 | 139111.561 | 99.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9525585443 2 ^1A1 -459.6911216400 3 ^1A1 -459.6457272516 1 ^3A1 -460.1381253075 2 ^3A1 -459.7350717688 3 ^3A1 -459.7262663365 1 ^1B1 -460.1313716633 2 ^1B1 -459.7898012375 3 ^1B1 -459.7332219585 1 ^3B1 -460.1483946572 2 ^3B1 -459.8023514461 3 ^3B1 -459.7499733715 1 ^1B2 -460.1313716633 2 ^1B2 -459.7898012375 3 ^1B2 -459.7332219585 1 ^3B2 -460.1483946572 2 ^3B2 -459.8023514461 3 ^3B2 -459.7499733715 1 ^1A2 -459.6776748762 2 ^1A2 -459.6759710885 3 ^1A2 -459.6095294453 1 ^3A2 -459.6975469609 2 ^3A2 -459.6739088364 3 ^3A2 -459.6367757472 Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2706146634 Total CCSD energy: -460.2911509530 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3160274 | 8.59954 | 69360.007 | 92.97 | | ^1A1 | 2 | 0.5263440 | 14.32255 | 115519.155 | 51.36 | | ^1A1 | 3 | 0.5673483 | 15.43833 | 124518.568 | 82.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1344396 | 3.65829 | 29506.089 | 99.42 | | ^3A1 | 2 | 0.5335055 | 14.51742 | 117090.927 | 98.07 | | ^3A1 | 3 | 0.5406612 | 14.71214 | 118661.406 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1300059 | 3.53764 | 28533.005 | 87.76 | | ^1B1 | 2 | 0.4800354 | 13.06243 | 105355.597 | 87.12 | | ^1B1 | 3 | 0.5363344 | 14.59440 | 117711.793 | 94.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1169989 | 3.18370 | 25678.281 | 97.22 | | ^3B1 | 2 | 0.4623554 | 12.58133 | 101475.285 | 92.30 | | ^3B1 | 3 | 0.5101828 | 13.88278 | 111972.185 | 51.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1300059 | 3.53764 | 28533.005 | 87.76 | | ^1B2 | 2 | 0.4800354 | 13.06243 | 105355.597 | 87.12 | | ^1B2 | 3 | 0.5363344 | 14.59440 | 117711.793 | 94.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1169989 | 3.18370 | 25678.281 | 97.22 | | ^3B2 | 2 | 0.4623554 | 12.58133 | 101475.285 | 92.30 | | ^3B2 | 3 | 0.5101828 | 13.88278 | 111972.185 | 51.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5875397 | 15.98777 | 128950.060 | 92.38 | | ^1A2 | 2 | 0.5894427 | 16.03955 | 129367.709 | 95.15 | | ^1A2 | 3 | 0.6029971 | 16.40839 | 132342.571 | 10.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5495801 | 14.95484 | 120618.899 | 8.10 | | ^3A2 | 2 | 0.5697989 | 15.50502 | 125056.410 | 98.78 | | ^3A2 | 3 | 0.5917499 | 16.10233 | 129874.091 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9751235043 2 ^1A1 -459.7648069502 3 ^1A1 -459.7238026090 1 ^3A1 -460.1567113181 2 ^3A1 -459.7576454297 3 ^3A1 -459.7504898007 1 ^1B1 -460.1611450141 2 ^1B1 -459.8111155257 3 ^1B1 -459.7548165574 1 ^3B1 -460.1741520966 2 ^3B1 -459.8287955308 3 ^3B1 -459.7809681322 1 ^1B2 -460.1611450141 2 ^1B2 -459.8111155257 3 ^1B2 -459.7548165574 1 ^3B2 -460.1741520966 2 ^3B2 -459.8287955308 3 ^3B2 -459.7809681322 1 ^1A2 -459.7036112448 2 ^1A2 -459.7017082938 3 ^1A2 -459.6881538278 1 ^3A2 -459.7415708085 2 ^3A2 -459.7213520172 3 ^3A2 -459.6994010481 Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2911509530 Total CC3 energy: -460.3021395325 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3100304 | 8.43636 | 68043.817 | 91.28 | | ^1A1 | 2 | 0.4782849 | 13.01479 | 104971.392 | 32.82 | | ^1A1 | 3 | 0.5485990 | 14.92814 | 120403.566 | 51.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1370788 | 3.73010 | 30085.315 | 99.35 | | ^3A1 | 2 | 0.5275492 | 14.35534 | 115783.664 | 95.42 | | ^3A1 | 3 | 0.5385891 | 14.65576 | 118206.647 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1218817 | 3.31657 | 26749.949 | 84.26 | | ^1B1 | 2 | 0.4665134 | 12.69447 | 102387.850 | 59.92 | | ^1B1 | 3 | 0.4997621 | 13.59922 | 109685.111 | 40.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1113833 | 3.03089 | 24445.799 | 96.38 | | ^3B1 | 2 | 0.4300785 | 11.70303 | 94391.318 | 54.58 | | ^3B1 | 3 | 0.4751433 | 12.92931 | 104281.897 | 92.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1218817 | 3.31657 | 26749.949 | 84.26 | | ^1B2 | 2 | 0.4665134 | 12.69447 | 102387.850 | 59.92 | | ^1B2 | 3 | 0.4997621 | 13.59922 | 109685.111 | 40.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1113833 | 3.03089 | 24445.799 | 96.38 | | ^3B2 | 2 | 0.4300785 | 11.70303 | 94391.318 | 54.58 | | ^3B2 | 3 | 0.4751433 | 12.92931 | 104281.897 | 92.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4886112 | 13.29579 | 107237.759 | 0.34 | | ^1A2 | 2 | 0.5863110 | 15.95433 | 128680.379 | 93.40 | | ^1A2 | 3 | 0.5873835 | 15.98352 | 128915.784 | 93.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4393276 | 11.95471 | 96421.253 | 0.68 | | ^3A2 | 2 | 0.5682623 | 15.46320 | 124719.158 | 98.40 | | ^3A2 | 3 | 0.5896568 | 16.04538 | 129414.716 | 98.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9921090890 2 ^1A1 -459.8238546730 3 ^1A1 -459.7535405163 1 ^3A1 -460.1650607504 2 ^3A1 -459.7745903360 3 ^3A1 -459.7635504165 1 ^1B1 -460.1802577965 2 ^1B1 -459.8356261564 3 ^1B1 -459.8023773921 1 ^3B1 -460.1907562735 2 ^3B1 -459.8720610391 3 ^3B1 -459.8269962442 1 ^1B2 -460.1802577965 2 ^1B2 -459.8356261564 3 ^1B2 -459.8023773921 1 ^3B2 -460.1907562735 2 ^3B2 -459.8720610391 3 ^3B2 -459.8269962442 1 ^1A2 -459.8135283462 2 ^1A2 -459.7158285790 3 ^1A2 -459.7147559971 1 ^3A2 -459.8628119754 2 ^3A2 -459.7338772312 3 ^3A2 -459.7124826936 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6913.174 1749.691 Date and time (Linux) : Thu Jan 16 10:55:32 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 55 minutes 14 seconds Total wall time used in DALTON: 29 minutes 10 seconds Date and time (Linux) : Thu Jan 16 10:55:32 2020 Host name : nazare094.cluster