************************************************************************ *************** 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 09:48:05 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 2.800 ******************************************************************* *********** 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 0.07843720 Isotope 1 1 : 0.00000000 0.00000000 -2.72156280 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.150621 0.000000 1.000000 0.000000 IC 2.150621 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 234992.18 MHz ( 7.838495 cm-1) @ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884288 -10.685276 -8.072520 -2.445829 -0.685549 -0.301842 -0.222224 -0.158249 -0.020371 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 09:48:05 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 -460.015084194 1.24D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003906 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.080851936 2.49D-01 -6.58D-02 5 2 2 0 Virial theorem: -V/T = 1.999837 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.085482038 7.04D-02 -4.63D-03 5 2 2 0 Virial theorem: -V/T = 2.000877 @ MULPOP H 0.16; Cl -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.086015250 2.00D-02 -5.33D-04 5 2 2 0 Virial theorem: -V/T = 2.000572 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.086096452 4.87D-03 -8.12D-05 5 2 2 0 Virial theorem: -V/T = 2.000605 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.086101095 1.31D-03 -4.64D-06 5 2 2 0 Virial theorem: -V/T = 2.000607 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.086101327 1.91D-04 -2.33D-07 5 2 2 0 Virial theorem: -V/T = 2.000610 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.086101334 3.83D-05 -6.36D-09 5 2 2 0 Virial theorem: -V/T = 2.000609 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.086101334 4.07D-06 -2.11D-10 5 2 2 0 Virial theorem: -V/T = 2.000610 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.086101334 5.95D-07 -1.42D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.086101333928 5.95D-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 -104.85828935 -10.57803119 -8.04472147 -1.08536100 -0.58018245 0.07758218 0.30747596 0.37361475 0.51681437 0.66247397 0.84001598 1.38237900 1.46708825 1.77182895 1.96336517 2.23740884 2.24805270 2.36410621 2.97624766 3.46932392 4.13610585 4.52658534 4.71010209 4.90062164 5.93553938 2 B1 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918 1.73287987 2.22819602 2.41216746 2.46817465 3.85397263 4.10801102 4.36513645 3 B2 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918 1.73287987 2.22819602 2.41216746 2.46817465 3.85397263 4.10801102 4.36513645 4 A2 0.66247397 2.23740884 2.36410621 3.46932392 E(LUMO) : 0.07758218 au (symmetry 1) - E(HOMO) : -0.47088709 au (symmetry 2) ------------------------------------------ gap : 0.54846928 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.086101333928 @ Nuclear repulsion: 6.071428571429 @ Electronic energy: -466.157529905357 @ Final gradient norm: 0.000000595349 Date and time (Linux) : Thu Jan 16 09:48:05 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 0.0005 0.0011 -0.2413 -0.5914 -0.5554 0.0383 2 H :s 0.0000 0.0001 -0.0010 0.0475 0.0152 0.2244 -1.6733 3 H :s 0.0000 0.0002 -0.0003 0.0759 0.1153 -1.2397 1.3216 4 H :pz 0.0000 0.0001 0.0001 -0.0073 -0.0086 0.0154 -0.0088 5 H :pz 0.0000 0.0002 -0.0004 -0.0158 -0.0331 -0.0072 0.0519 6 H :dxx -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697 7 H :dyy -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697 8 H :dzz 0.0000 0.0000 -0.0001 -0.0027 -0.0020 -0.0143 0.0702 9 Cl :s -1.0000 -0.0007 -0.0001 0.0013 -0.0013 -0.0120 0.0004 10 Cl :s 0.0001 0.9947 -0.0041 0.0136 -0.0023 -0.0703 0.0200 11 Cl :s 0.0004 -0.0117 0.0024 -0.9246 0.2236 0.1128 0.0577 12 Cl :s -0.0000 0.0048 0.0010 -0.0041 -0.0042 -0.0988 -0.2020 13 Cl :s -0.0002 -0.0025 -0.0007 0.0048 0.1342 1.1611 0.5517 14 Cl :pz 0.0000 -0.0043 -1.0065 -0.0047 -0.0185 0.1427 0.1270 15 Cl :pz -0.0001 -0.0020 -0.0247 0.0391 0.7032 -0.0097 0.2504 16 Cl :pz -0.0000 0.0001 0.0087 0.0004 0.0125 -0.2071 -0.1889 17 Cl :pz 0.0000 0.0012 0.0112 -0.0087 -0.0435 -0.8248 -0.4580 18 Cl :dxx -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102 19 Cl :dyy -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102 20 Cl :dzz -0.0001 0.0016 -0.0001 -0.0074 -0.0202 -0.0317 -0.0788 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910 23 Cl :dzz -0.0000 0.0017 0.0000 -0.0070 -0.0311 -0.1052 -0.2514 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244 26 Cl :fzzz 0.0000 0.0002 0.0018 0.0017 0.0052 -0.0244 -0.0172 Orbital 8 9 10 11 12 13 14 1 H :s -0.0772 -0.3590 0.0000 -0.4016 1.6477 0.4134 4.7262 2 H :s 0.3011 -0.0862 -0.0000 1.3485 -0.0720 0.1563 -5.2557 3 H :s -0.6061 2.0838 -0.0000 -0.1731 0.8100 -0.4677 -1.5910 4 H :pz -0.0016 -0.0324 -0.0000 0.0236 -0.1236 -0.0137 0.1132 5 H :pz 0.0924 0.2489 -0.0000 -0.5469 2.0632 0.3761 -0.5250 6 H :dxx -0.0098 0.0030 -0.0050 -0.0558 0.0732 0.0139 0.3062 7 H :dyy -0.0098 0.0030 0.0050 -0.0558 0.0732 0.0139 0.3062 8 H :dzz -0.0130 0.0187 -0.0000 -0.0462 0.1315 0.0477 0.3636 9 Cl :s -0.0200 0.0524 0.0000 0.0079 -0.0002 0.2133 0.0108 10 Cl :s -0.0478 0.3080 0.0000 0.0284 -0.0775 1.8003 0.0932 11 Cl :s -0.3472 0.7903 0.0000 0.0510 -0.4570 4.8820 0.2765 12 Cl :s -1.3350 0.9810 -0.0000 0.3828 0.6724 -2.5721 -0.2926 13 Cl :s 5.8465 -5.8047 -0.0000 -1.5616 -3.8478 4.5988 1.3207 14 Cl :pz -0.5041 -1.0981 -0.0000 -0.6632 0.5146 -0.3239 2.3968 15 Cl :pz -2.0643 -4.3745 -0.0000 -2.3524 2.1660 -0.8501 7.5412 16 Cl :pz 0.7076 1.5262 0.0000 0.9406 -0.6460 0.5450 -3.7790 17 Cl :pz 1.2884 3.7712 0.0000 1.5887 0.4055 0.3469 -3.8591 18 Cl :dxx -0.2140 0.1274 -0.0819 0.1150 0.1250 -0.4851 -0.0838 19 Cl :dyy -0.2140 0.1274 0.0819 0.1150 0.1250 -0.4851 -0.0838 20 Cl :dzz -0.2124 0.1601 -0.0000 -0.0561 0.0982 -0.4409 0.0740 21 Cl :dxx -0.9736 0.7833 -0.4464 0.5109 0.7914 -1.7944 -0.2258 22 Cl :dyy -0.9736 0.7833 0.4464 0.5109 0.7914 -1.7944 -0.2258 23 Cl :dzz -1.0207 0.7274 -0.0000 -0.1080 -0.3601 -2.0468 -0.1326 24 Cl :fxxz 0.0786 0.1579 0.0031 0.1115 -0.0355 0.0865 -0.3905 25 Cl :fyyz 0.0786 0.1579 -0.0031 0.1115 -0.0355 0.0865 -0.3905 26 Cl :fzzz 0.0822 0.1729 0.0000 0.0858 -0.0145 0.0852 -0.5192 Orbital 15 1 H :s 4.7517 2 H :s -7.0269 3 H :s -0.9820 4 H :pz 0.0437 5 H :pz -1.8156 6 H :dxx 0.3225 7 H :dyy 0.3225 8 H :dzz 0.3113 9 Cl :s -0.0204 10 Cl :s -0.1903 11 Cl :s -0.5625 12 Cl :s 0.6253 13 Cl :s -1.0054 14 Cl :pz -4.2813 15 Cl :pz -14.0493 16 Cl :pz 6.3854 17 Cl :pz 5.4020 18 Cl :dxx 0.0437 19 Cl :dyy 0.0437 20 Cl :dzz 0.1635 21 Cl :dxx 0.3511 22 Cl :dyy 0.3511 23 Cl :dzz 1.2603 24 Cl :fxxz 0.6619 25 Cl :fyyz 0.6619 26 Cl :fzzz 0.6875 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522 2 H :px -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831 3 H :dxz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403 4 Cl :px -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561 5 Cl :px -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114 6 Cl :px 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825 7 Cl :px 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643 8 Cl :dxz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789 9 Cl :dxz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425 10 Cl :fxxx 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 11 Cl :fxyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 12 Cl :fxzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875 Orbital 8 9 10 11 12 1 H :px 0.0000 0.0941 1.1567 -0.5686 0.0949 2 H :px -0.0000 -0.4319 -0.5741 0.7451 -0.1114 3 H :dxz -0.0000 0.2120 0.3980 1.0084 -0.2081 4 Cl :px 0.0000 -0.0582 -0.3863 -0.9283 -2.8556 5 Cl :px 0.0000 -0.2420 -1.3443 -3.5675 -11.8802 6 Cl :px -0.0000 0.0742 0.5757 1.2771 3.5808 7 Cl :px -0.0000 0.2357 0.6709 1.3114 4.8173 8 Cl :dxz 0.0000 0.6415 -0.0044 -0.1027 0.0116 9 Cl :dxz -0.0000 -0.5720 0.0550 0.5141 -0.0852 10 Cl :fxxx -0.2041 -0.1140 0.1264 0.3413 1.0212 11 Cl :fxyy 0.6124 -0.1140 0.1264 0.3413 1.0212 12 Cl :fxzz -0.0000 0.5266 -0.1009 -0.0856 1.0947 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522 2 H :py -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831 3 H :dyz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403 4 Cl :py -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561 5 Cl :py -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114 6 Cl :py 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825 7 Cl :py 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643 8 Cl :dyz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789 9 Cl :dyz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425 10 Cl :fxxy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 11 Cl :fyyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 12 Cl :fyzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0941 1.1567 -0.5686 0.0949 2 H :py -0.0000 -0.4319 -0.5741 0.7451 -0.1114 3 H :dyz -0.0000 0.2120 0.3980 1.0084 -0.2081 4 Cl :py 0.0000 -0.0582 -0.3863 -0.9283 -2.8556 5 Cl :py 0.0000 -0.2420 -1.3443 -3.5675 -11.8802 6 Cl :py -0.0000 0.0742 0.5757 1.2771 3.5808 7 Cl :py -0.0000 0.2357 0.6709 1.3114 4.8173 8 Cl :dyz 0.0000 0.6415 -0.0044 -0.1027 0.0116 9 Cl :dyz -0.0000 -0.5720 0.0550 0.5141 -0.0852 10 Cl :fxxy 0.6124 -0.1140 0.1264 0.3413 1.0212 11 Cl :fyyy -0.2041 -0.1140 0.1264 0.3413 1.0212 12 Cl :fyzz 0.0000 0.5266 -0.1009 -0.0856 1.0947 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0101 0.0454 -0.1608 0.9943 2 Cl :dxy 0.1638 -1.2319 -0.0639 0.0920 3 Cl :dxy 0.8927 0.8623 0.0653 -0.1454 4 Cl :fxyz -0.0062 -0.0357 0.9708 0.2559 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 09:48:05 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 : -460.3341278465734945 Iter. 1: Coupled cluster CC2 energy : -460.3341076716095017 Iter. 2: Coupled cluster CC2 energy : -460.3351506251855199 Iter. 3: Coupled cluster CC2 energy : -460.3352350775671198 Iter. 4: Coupled cluster CC2 energy : -460.3352146622432315 Iter. 5: Coupled cluster CC2 energy : -460.3352137886339506 Iter. 6: Coupled cluster CC2 energy : -460.3352148388213436 Iter. 7: Coupled cluster CC2 energy : -460.3352147653688462 Iter. 8: Coupled cluster CC2 energy : -460.3352147451304290 Iter. 9: Coupled cluster CC2 energy : -460.3352147499484772 CC2 energy converged to within 0.10D-07 is -460.335214749948 Final 2-norm of the CC vector function: 1.68735424D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0861013339 Total MP2 energy: -460.3341278466 Total CC2 energy: -460.3352147499 +--------------------------------------------+ ! 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.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4112066527 11.1895022165 2 0.6025522151 16.3962798306 3 0.6118912478 16.6504078385 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.924008097242336 @@ 1 2 -459.732662534887368 @@ 1 3 -459.723323502151231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0907 % Double Excitation Contribution : 2.9093 % ||T1||/||T2|| : 5.7769 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 | | 0.957202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.036761 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.053699 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.041934 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.035905 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.039021 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.039021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6277 % Double Excitation Contribution : 2.3723 % ||T1||/||T2|| : 6.4151 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 | | 0.689153 | | 3 3 | 1 2 | 136 | | -0.689152 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041238 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9016 % Double Excitation Contribution : 3.0984 % ||T1||/||T2|| : 5.5924 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 | | 0.864624 | | 1 1 | 3 5 | 87 | | 0.228329 | | 2 2 | 2 2 | 117 | | -0.256187 | | 3 3 | 2 2 | 137 | | -0.256193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.044970 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.050004 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.036395 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035205 -------------------------- 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.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2791739482 7.5967095649 2 0.5523599077 15.0304776698 3 0.5592153197 15.2170229197 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.056040801784263 @@ 1 2 -459.782854842277573 @@ 1 3 -459.775999430277352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4658 % Double Excitation Contribution (+/-): 0.1449 % / 0.3893 % ||T1||/||T2|| : 13.6454 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 | | 0.933661 | | 1 1 | 2 5 | 86 | | 0.281634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015795 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018259 | | 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 : 0.9758 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4155 % Double Excitation Contribution (+/-): 0.2103 % / 0.3742 % ||T1||/||T2|| : 13.0417 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 | | 0.661590 | | 3 3 | 1 2 | 136 | | 0.661582 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.016875 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.016871 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3129 % Double Excitation Contribution (+/-): 0.2001 % / 0.4870 % ||T1||/||T2|| : 12.0226 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 | | -0.255053 | | 1 1 | 2 5 | 86 | | 0.876636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.019120 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.016964 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017137 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.016964 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016578 ******************************************************************************* -------------------------- 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 0.2372863227 6.4568892958 2 0.4782096443 13.0127463628 3 0.5528161488 15.0428926230 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.097928427211741 @@ 2 2 -459.857005105689495 @@ 2 3 -459.782398601129216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1951 % Double Excitation Contribution : 3.8049 % ||T1||/||T2|| : 5.0281 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 | | 0.954326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045929 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.093118 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.039462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1226 % Double Excitation Contribution : 3.8774 % ||T1||/||T2|| : 4.9790 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 | | 0.940680 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.082863 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.069510 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.049564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9216 % Double Excitation Contribution : 3.0784 % ||T1||/||T2|| : 5.6111 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 | | 0.964178 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067730 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048327 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.036525 | | 1 2 2 2 | 1 2 2 1 | 72 107 | 10672 | -0.035208 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.036525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035091 ******************************************************************************* -------------------------- 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 0.2150541254 5.8519204319 2 0.4586267148 12.4798677448 3 0.5361523643 14.5894479793 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.120160624557741 @@ 2 2 -459.876588035169448 @@ 2 3 -459.799062385676336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0199 % Double Excitation Contribution (+/-): 0.2112 % / 0.7689 % ||T1||/||T2|| : 10.0515 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 | | 0.957294 | | 1 2 | 2 2 | 73 | | 0.214010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025518 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.038997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8585 % Double Excitation Contribution (+/-): 0.3388 % / 0.8027 % ||T1||/||T2|| : 9.3062 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 | | 0.924009 | | 1 2 | 3 2 | 74 | | 0.264501 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.035434 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.038073 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024467 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.023705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0505 % Double Excitation Contribution (+/-): 0.2661 % / 0.6835 % ||T1||/||T2|| : 10.2134 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 | | -0.244736 | | 1 2 | 3 2 | 74 | | 0.954119 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.020590 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.020330 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025662 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019489 ******************************************************************************* -------------------------- 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 0.2372863227 6.4568892958 2 0.4782096443 13.0127463628 3 0.5528161488 15.0428926230 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.097928427211741 @@ 3 2 -459.857005105689495 @@ 3 3 -459.782398601129216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1951 % Double Excitation Contribution : 3.8049 % ||T1||/||T2|| : 5.0281 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 | | 0.954326 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.093118 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.039462 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1226 % Double Excitation Contribution : 3.8774 % ||T1||/||T2|| : 4.9790 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 | | 0.940680 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.049564 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.069510 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.082863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9216 % Double Excitation Contribution : 3.0784 % ||T1||/||T2|| : 5.6111 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 | | 0.964178 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.036525 | | 3 2 1 2 | 2 4 4 2 | 32 119 | 11832 | -0.035208 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.036525 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048327 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035091 ******************************************************************************* -------------------------- 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 0.2150541254 5.8519204319 2 0.4586267148 12.4798677448 3 0.5361523643 14.5894479793 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.120160624557741 @@ 3 2 -459.876588035169448 @@ 3 3 -459.799062385676336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0199 % Double Excitation Contribution (+/-): 0.2112 % / 0.7689 % ||T1||/||T2|| : 10.0515 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 | | 0.957294 | | 1 3 | 2 2 | 81 | | 0.214010 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.038997 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8585 % Double Excitation Contribution (+/-): 0.3388 % / 0.8027 % ||T1||/||T2|| : 9.3062 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 | | 0.924009 | | 1 3 | 3 2 | 82 | | 0.264501 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.023705 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024467 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.035434 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.038073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0505 % Double Excitation Contribution (+/-): 0.2661 % / 0.6835 % ||T1||/||T2|| : 10.2134 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 | | -0.244736 | | 1 3 | 3 2 | 82 | | 0.954119 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.020590 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.020330 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023632 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019489 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6025523506 16.3962835177 2 0.6044094159 16.4468168354 3 0.6486882659 17.6517056349 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.732662399387436 @@ 4 2 -459.730805334078298 @@ 4 3 -459.686526484086812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2233 % Double Excitation Contribution : 2.7767 % ||T1||/||T2|| : 5.9173 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 | | 0.687730 | | 3 2 | 1 2 | 31 | | 0.687718 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044366 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037936 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044366 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.033327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3446 % Double Excitation Contribution : 2.6554 % ||T1||/||T2|| : 6.0547 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 | | -0.681726 | | 3 2 | 1 2 | 31 | | 0.681733 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035594 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035594 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035593 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4072 % Double Excitation Contribution : 2.5928 % ||T1||/||T2|| : 6.1293 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 | | 0.679900 | | 3 2 | 2 2 | 32 | | -0.679919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009452 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007470 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009452 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011123 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007470 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011122 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.009059 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012476 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031291 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013372 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.006540 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031291 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006540 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.013757 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.013757 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009191 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031290 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006540 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.013757 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.009058 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009191 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012476 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031290 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013371 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.006540 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.013757 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.020256 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.006829 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008690 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.007009 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.006563 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.006564 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.020255 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.020254 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.006828 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.006828 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008690 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008690 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.020255 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.006829 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008690 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.007009 | | 1 1 3 2 | 5 13 2 2 | 84 84 | 8384 | 0.006564 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.007009 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.007009 | | 1 1 3 2 | 18 21 1 2 | 76 92 | 9176 | -0.006563 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.017279 | | 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | -0.007596 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.017279 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.008738 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.022295 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013749 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010424 | | 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.007065 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.011009 | | 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.009467 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008268 | | 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.007215 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.009521 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.007874 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009554 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014968 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.006793 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011413 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.007924 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.007874 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.010436 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.012143 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007313 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.008550 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.011009 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.006940 | | 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.007166 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.017279 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.007874 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007544 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009554 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008855 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.008009 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022859 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010424 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.007844 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.011009 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007001 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.026418 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015443 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.011116 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.011009 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007544 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009554 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008855 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.008009 | | 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | 0.007595 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.017278 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.008738 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.022293 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009554 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014968 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.006792 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011413 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.007923 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.007874 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013749 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010423 | | 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.007064 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.011009 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.026417 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015442 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.011116 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.011009 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.009520 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022858 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010423 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.007844 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.011009 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007001 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.010436 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.012142 | | 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.007214 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007312 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.008550 | | 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.009467 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008268 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.011009 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.006940 | | 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.007166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.006441 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5818331589 15.8324856329 2 0.6063688907 16.5001368583 3 0.6213435782 16.9076188337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.753381591049902 @@ 4 2 -459.728845859229125 @@ 4 3 -459.713871171715539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2586 % Double Excitation Contribution (+/-): 0.1982 % / 0.5432 % ||T1||/||T2|| : 11.5709 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 | | 0.683679 | | 3 2 | 1 2 | 31 | | 0.683679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009686 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003930 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005474 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003930 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005474 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009686 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004661 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.005514 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.010963 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.006022 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007807 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.013957 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.004271 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.003783 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.003789 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006821 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007808 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.013958 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.003783 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.004271 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004660 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.003789 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.005513 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006820 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.010963 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.006022 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006501 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.004170 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.009804 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006501 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003910 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.004935 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.004170 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006304 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012791 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.009804 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005588 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003911 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004279 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004279 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.005916 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003835 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004901 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.007572 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004071 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006389 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005513 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004711 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.004483 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.006244 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.008072 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016565 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005410 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.003995 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.005881 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005365 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004911 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004860 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003471 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.010801 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.013627 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008211 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008341 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006312 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.008633 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013425 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008640 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005210 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004990 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005286 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.007201 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005044 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005343 | | 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003789 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004860 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003471 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.010802 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.013628 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008210 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008341 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006312 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.008632 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016565 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005410 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.003995 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.005916 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.007572 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004071 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006389 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005513 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004711 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.004483 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.006244 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.008072 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013425 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005210 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004990 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.005881 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005365 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005286 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.007201 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005044 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005343 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008641 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004901 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004911 | | 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003790 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.003444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1385 % Double Excitation Contribution (+/-): 0.2052 % / 0.6563 % ||T1||/||T2|| : 10.7275 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 | | 0.689927 | | 3 2 | 1 2 | 31 | | -0.689925 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021311 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3140 % Double Excitation Contribution (+/-): 0.1810 % / 0.5051 % ||T1||/||T2|| : 12.0318 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 | | 0.678693 | | 3 2 | 2 2 | 32 | | 0.678710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004589 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003847 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004589 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005497 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003847 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005496 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.003800 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003914 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.003634 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008659 | | 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | 0.003329 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005970 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014581 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.007021 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.003470 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.003878 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006294 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.004525 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005969 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014580 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006294 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.003802 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003915 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.007019 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.004525 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.003634 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008659 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.003471 | | 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | -0.003329 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.003878 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004905 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004434 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004270 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.010283 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004903 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.003460 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004465 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.009329 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.010284 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.003461 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004132 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004464 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | 0.003466 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004269 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | -0.003888 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | 0.003465 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.003597 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003789 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004434 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003659 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006662 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008560 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.004301 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.013763 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010264 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006561 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004556 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004273 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003420 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005489 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003450 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003874 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | 0.003654 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003564 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004471 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007708 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.006999 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005884 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005364 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.003434 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003883 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003913 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005117 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004694 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003495 | | 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003548 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003448 | | 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | -0.003459 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003763 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004098 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005848 | | 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003374 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004232 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003879 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011433 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004045 | | 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003350 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003980 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.007849 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.012180 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004832 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007123 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.005154 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003764 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004471 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004232 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003879 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003659 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006662 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008560 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.004300 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.013761 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010263 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004098 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007708 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.006999 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005885 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.005365 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.003434 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003882 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003913 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005848 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006562 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004557 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003420 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005489 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.007848 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.012180 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004832 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007123 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.005153 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003564 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011434 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004046 | | 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003349 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003980 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003374 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005117 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004273 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004694 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | 0.003654 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003495 | | 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003547 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003449 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003874 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003447 | | 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | -0.003459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003313 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 : -460.3352147499484772 Iter. 1: Coupled cluster CCSD energy : -460.3481704604427023 Iter. 2: Coupled cluster CCSD energy : -460.3532974204756556 Iter. 3: Coupled cluster CCSD energy : -460.3532125114541600 Iter. 4: Coupled cluster CCSD energy : -460.3532365477588542 Iter. 5: Coupled cluster CCSD energy : -460.3532444578801233 Iter. 6: Coupled cluster CCSD energy : -460.3532446113039214 Iter. 7: Coupled cluster CCSD energy : -460.3532446943071363 Iter. 8: Coupled cluster CCSD energy : -460.3532447949944526 Iter. 9: Coupled cluster CCSD energy : -460.3532447503044978 Iter. 10: Coupled cluster CCSD energy : -460.3532447403927677 CCSD energy converged to within 0.10D-07 is -460.353244740393 Final 2-norm of the CC vector function: 6.84629477D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0861013339 Total RSTAR energy: -460.3352147499 Total CCSD energy: -460.3532447404 +--------------------------------------------+ ! 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 0.4087178716 11.1217790382 2 0.5970149680 16.2456036725 3 0.6065750304 16.5057462041 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.944526868768605 @@ 1 2 -459.756229772423069 @@ 1 3 -459.746669710003744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4427 % Double Excitation Contribution : 4.5573 % ||T1||/||T2|| : 4.5763 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 | | 0.945433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.083890 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051207 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.043663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3324 % Double Excitation Contribution : 3.6676 % ||T1||/||T2|| : 5.1250 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 | | 0.684288 | | 3 3 | 1 2 | 136 | | -0.684288 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.049826 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.049826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6463 % Double Excitation Contribution : 5.3537 % ||T1||/||T2|| : 4.2046 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 | | 0.850573 | | 1 1 | 3 5 | 87 | | 0.231807 | | 2 2 | 2 2 | 117 | | -0.260352 | | 3 3 | 2 2 | 137 | | -0.260353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.055355 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.093033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 -------------------------- 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 0.2774733779 7.5504346944 2 0.5497609922 14.9597575812 3 0.5569992627 15.1567209417 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.075771362479998 @@ 1 2 -459.803483748237397 @@ 1 3 -459.796245477702371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2625 % Double Excitation Contribution (+/-): 0.1491 % / 0.5884 % ||T1||/||T2|| : 11.6018 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 | | 0.931929 | | 1 1 | 2 5 | 86 | | 0.283728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018372 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022668 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018980 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1954 % Double Excitation Contribution (+/-): 0.2347 % / 0.5700 % ||T1||/||T2|| : 11.1031 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 | | 0.656151 | | 3 3 | 1 2 | 136 | | 0.656151 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021632 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021632 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.025836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0498 % Double Excitation Contribution (+/-): 0.2010 % / 0.7492 % ||T1||/||T2|| : 10.2099 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 | | -0.254788 | | 1 1 | 2 5 | 86 | | 0.863431 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024646 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.019775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019496 ******************************************************************************* -------------------------- 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 0.2315644425 6.3011890135 2 0.4754073619 12.9364923813 3 0.5485376496 14.9264687368 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.121680297919113 @@ 2 2 -459.877837378478318 @@ 2 3 -459.804707090795489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4982 % Double Excitation Contribution : 6.5018 % ||T1||/||T2|| : 3.7921 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 | | 0.937565 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.058572 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.140507 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.060129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7113 % Double Excitation Contribution : 5.2887 % ||T1||/||T2|| : 4.2318 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 | | 0.924888 | | 1 2 | 3 2 | 74 | | 0.201899 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.099187 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.048147 | | 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | -0.046138 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.073761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6420 % Double Excitation Contribution : 4.3580 % ||T1||/||T2|| : 4.6847 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 | | 0.952697 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.051109 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079807 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051467 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.042288 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.042288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 ******************************************************************************* -------------------------- 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 0.2116384505 5.7589751908 2 0.4566067017 12.4249003919 3 0.5328950303 14.5008114142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.141606289870651 @@ 2 2 -459.896638038725030 @@ 2 3 -459.820349710052142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.1730 % / 1.3178 % ||T1||/||T2|| : 8.1287 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 | | 0.952282 | | 1 2 | 2 2 | 73 | | 0.222914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027956 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.059701 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6179 % Double Excitation Contribution (+/-): 0.2807 % / 1.1014 % ||T1||/||T2|| : 8.4472 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 | | -0.200071 | | 1 2 | 2 2 | 73 | | 0.913367 | | 1 2 | 3 2 | 74 | | 0.287283 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.030547 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.048734 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.025019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7545 % Double Excitation Contribution (+/-): 0.2312 % / 1.0143 % ||T1||/||T2|| : 8.9043 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 | | -0.265399 | | 1 2 | 3 2 | 74 | | 0.945684 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.034466 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029956 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022321 ******************************************************************************* -------------------------- 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 0.2315644425 6.3011890135 2 0.4754073619 12.9364923813 3 0.5485376496 14.9264687368 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.121680297919113 @@ 3 2 -459.877837378478318 @@ 3 3 -459.804707090795489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4982 % Double Excitation Contribution : 6.5018 % ||T1||/||T2|| : 3.7921 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 | | 0.937565 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.058572 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.140507 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.060129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7113 % Double Excitation Contribution : 5.2887 % ||T1||/||T2|| : 4.2318 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 | | 0.924888 | | 1 3 | 3 2 | 82 | | 0.201899 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.073761 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.099187 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.048147 | | 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | -0.046138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6420 % Double Excitation Contribution : 4.3580 % ||T1||/||T2|| : 4.6847 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 | | 0.952697 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.042288 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.051109 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.042288 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051467 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 ******************************************************************************* -------------------------- 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 0.2116384505 5.7589751908 2 0.4566067017 12.4249003919 3 0.5328950303 14.5008114142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.141606289870651 @@ 3 2 -459.896638038725030 @@ 3 3 -459.820349710052142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.1730 % / 1.3178 % ||T1||/||T2|| : 8.1287 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 | | 0.952282 | | 1 3 | 2 2 | 81 | | 0.222914 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.059701 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.028920 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6179 % Double Excitation Contribution (+/-): 0.2807 % / 1.1014 % ||T1||/||T2|| : 8.4472 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 | | -0.200071 | | 1 3 | 2 2 | 81 | | 0.913367 | | 1 3 | 3 2 | 82 | | 0.287283 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.025019 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.030547 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7545 % Double Excitation Contribution (+/-): 0.2312 % / 1.0143 % ||T1||/||T2|| : 8.9043 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 | | -0.265399 | | 1 3 | 3 2 | 82 | | 0.945684 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.034466 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026340 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022321 ******************************************************************************* -------------------------- 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 0.5970152060 16.2456101505 2 0.5983683536 16.2824311687 3 0.6411696835 17.4471146018 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.756229534363399 @@ 4 2 -459.754876386798799 @@ 4 3 -459.712075056881929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7371 % Double Excitation Contribution : 4.2629 % ||T1||/||T2|| : 4.7390 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 | | 0.682169 | | 3 2 | 1 2 | 31 | | 0.682169 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.055381 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043962 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.055381 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9176 % Double Excitation Contribution : 4.0824 % ||T1||/||T2|| : 4.8472 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 | | -0.675837 | | 3 2 | 1 2 | 31 | | 0.675837 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.041281 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.041281 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.041281 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.041281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7222 % Double Excitation Contribution : 4.2778 % ||T1||/||T2|| : 4.7304 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 | | 0.672566 | | 3 2 | 2 2 | 32 | | -0.672584 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010299 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.008575 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010300 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010917 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.008575 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010916 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009310 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009309 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012450 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.015256 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039302 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018170 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009349 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039302 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009349 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.008934 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.016849 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.008934 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.016849 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.014672 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039301 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.008934 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009349 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.016849 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012449 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.014671 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.015256 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039301 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008934 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018169 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009349 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.016849 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.037292 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012509 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014907 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.009200 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.037292 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.037291 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012508 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012508 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014907 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014907 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.037292 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012508 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014907 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.009200 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.009200 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.009200 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026710 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026710 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013689 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.020021 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013527 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010022 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.015792 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010683 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.010804 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012132 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.011089 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014863 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011505 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009851 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.010805 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008974 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.011691 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009615 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.015792 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026710 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.010804 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009578 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012132 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.013777 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.012181 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030474 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010022 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009404 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.015792 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010254 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.029491 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.016396 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.012352 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.015792 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009578 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012132 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.011089 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.013777 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.012181 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026709 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013688 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.020020 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012132 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014863 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011504 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009850 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.010804 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013527 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010021 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.015792 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.029490 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.016395 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.012352 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.015792 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010682 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030473 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010021 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009404 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.015792 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010254 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008974 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.011691 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009615 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.015792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.008273 ******************************************************************************* -------------------------- 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 0.5779211888 15.7260355123 2 0.5997320018 16.3195379244 3 0.6164216833 16.7736872591 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.775323551562280 @@ 4 2 -459.753512738576831 @@ 4 3 -459.736823057112076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9866 % Double Excitation Contribution (+/-): 0.1857 % / 0.8277 % ||T1||/||T2|| : 9.8831 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 | | 0.682066 | | 3 2 | 1 2 | 31 | | 0.682066 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011210 | | 3 2 1 1 | 3 1 5 4 | 43 31 | (-) 3043 | -0.004051 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005903 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005329 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005903 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004487 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005329 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011210 | | 3 2 1 1 | 1 3 4 5 | 31 43 | (-) 4231 | 0.004051 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004487 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006002 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007279 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012054 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007335 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007340 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.016945 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005704 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004693 | | 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.004209 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.004897 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.005302 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008315 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007340 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.016945 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004693 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.004897 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005704 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006002 | | 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.004209 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.005302 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007279 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008315 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012054 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007335 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006897 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.006930 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.013414 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006897 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.005392 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005057 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.006930 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006848 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012801 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.013414 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005981 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.005392 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006014 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006014 | | 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | -0.004139 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.009136 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004404 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.009960 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004133 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005922 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006103 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004119 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005434 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005335 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012065 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019346 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006152 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005504 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006279 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005045 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005356 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004548 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.010806 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.017636 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008382 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.009330 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006219 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.010680 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004118 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.014988 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007536 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005265 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006813 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004434 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.004779 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.007876 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004565 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005667 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004548 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.010806 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.017636 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008382 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.009330 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006219 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.010680 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004118 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019346 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006152 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005504 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004434 | | 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | 0.004139 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.009136 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.009960 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004133 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005922 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006103 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004119 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005434 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005335 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012065 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.014988 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005265 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006813 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006279 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005045 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.004779 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.007876 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004565 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005667 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007536 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004404 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.004027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7288 % Double Excitation Contribution (+/-): 0.1949 % / 1.0763 % ||T1||/||T2|| : 8.8129 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 | | 0.689058 | | 3 2 | 1 2 | 31 | | -0.689058 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026415 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.1530 % / 0.8764 % ||T1||/||T2|| : 9.8049 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 | | 0.677176 | | 3 2 | 2 2 | 32 | | 0.677176 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.020690 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.020690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 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 : -460.3532447403927677 Iter. 1: Coupled cluster CC3 energy : -460.3619471547888224 Iter. 2: Coupled cluster CC3 energy : -460.3623257408405038 Iter. 3: Coupled cluster CC3 energy : -460.3625093761941685 Iter. 4: Coupled cluster CC3 energy : -460.3625217681123445 Iter. 5: Coupled cluster CC3 energy : -460.3625173343265260 Iter. 6: Coupled cluster CC3 energy : -460.3625172099056044 Iter. 7: Coupled cluster CC3 energy : -460.3625172679550701 Iter. 8: Coupled cluster CC3 energy : -460.3625171619917751 Iter. 9: Coupled cluster CC3 energy : -460.3625171597980739 CC3 energy converged to within 0.10D-07 is -460.362517159798 Final 2-norm of the CC vector function: 4.43739008D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0861013339 Total RSTAR energy: -460.3532447404 Total CC3 energy: -460.3625171598 +--------------------------------------------+ ! 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= 0.606575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4052319853 11.0269232475 2 0.5947801882 16.1847922206 3 0.6028644043 16.4047749323 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.957285174449396 @@ 1 2 -459.767736971632473 @@ 1 3 -459.759652755482364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5376 % Double Excitation Contribution : 5.4624 % ||T1||/||T2|| : 4.1602 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 | | 0.941855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.098649 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055596 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9044 % Double Excitation Contribution : 5.0956 % ||T1||/||T2|| : 4.3157 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 | | 0.680857 | | 3 3 | 1 2 | 136 | | -0.680857 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054479 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054479 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.048667 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.048667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194838 Printed all double excitations greater than 0.045147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3940 % Double Excitation Contribution : 10.6060 % ||T1||/||T2|| : 2.9032 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 | | 0.816747 | | 1 1 | 3 5 | 87 | | 0.208512 | | 2 2 | 2 2 | 117 | | -0.262140 | | 3 3 | 2 2 | 137 | | -0.262140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.073190 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.142788 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.091927 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.091927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.189097 Printed all double excitations greater than 0.065134 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= 0.602864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405238 11.027086 2 0.594783 16.184862 3 0.602875 16.405061 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.759642259418740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5376 % Double Excitation Contribution : 5.4624 % ||T1||/||T2|| : 4.1602 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 | | 0.941856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.098648 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055597 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9044 % Double Excitation Contribution : 5.0956 % ||T1||/||T2|| : 4.3157 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 | | 0.680857 | | 3 3 | 1 2 | 136 | | -0.680857 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054479 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054479 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.048667 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.048667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194838 Printed all double excitations greater than 0.045147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3939 % Double Excitation Contribution : 10.6061 % ||T1||/||T2|| : 2.9032 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 | | 0.816747 | | 1 1 | 3 5 | 87 | | 0.208511 | | 2 2 | 2 2 | 117 | | -0.262142 | | 3 3 | 2 2 | 137 | | -0.262142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.073192 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.142789 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.091927 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.091927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.189097 Printed all double excitations greater than 0.065134 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= 0.594783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405258 11.027629 2 0.594799 16.185309 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.767717987447043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5410 % Double Excitation Contribution : 5.4590 % ||T1||/||T2|| : 4.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.098606 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055579 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9304 % Double Excitation Contribution : 5.0696 % ||T1||/||T2|| : 4.3273 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 | | 0.680945 | | 3 3 | 1 2 | 136 | | -0.680945 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054454 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054454 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.047891 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.047891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045032 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405658 11.038522 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405658 11.038506 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.956859517697296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6102 % Double Excitation Contribution : 5.3898 % ||T1||/||T2|| : 4.1897 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 | | 0.942195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.097464 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055285 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.048857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194536 Printed all double excitations greater than 0.046432 -------------------------- 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= 0.556999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777623938 7.5582992157 2 0.5489100493 14.9366022478 3 0.5558878360 15.1264774834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.084754766036838 @@ 1 2 -459.813607110514113 @@ 1 3 -459.806629323786467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.1718 % / 0.6779 % ||T1||/||T2|| : 10.8023 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 | | 0.931962 | | 1 1 | 2 5 | 86 | | 0.282554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020729 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024850 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020694 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2778 % / 0.6870 % ||T1||/||T2|| : 10.1317 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 | | 0.652024 | | 3 3 | 1 2 | 136 | | 0.652023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026095 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026095 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.2462 % / 0.8803 % ||T1||/||T2|| : 9.3687 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 | | -0.250816 | | 1 1 | 2 5 | 86 | | 0.857229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.027781 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8939 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 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= 0.555888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277762 7.558299 2 0.548910 14.936596 3 0.555888 15.126481 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.806629186248017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.1718 % / 0.6779 % ||T1||/||T2|| : 10.8023 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 | | 0.931962 | | 1 1 | 2 5 | 86 | | 0.282554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020729 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024850 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020694 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2778 % / 0.6870 % ||T1||/||T2|| : 10.1317 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 | | 0.652024 | | 3 3 | 1 2 | 136 | | 0.652023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026095 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026095 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.2462 % / 0.8803 % ||T1||/||T2|| : 9.3687 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 | | -0.250817 | | 1 1 | 2 5 | 86 | | 0.857232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.027781 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8939 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 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= 0.548910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277762 7.558300 2 0.548909 14.936560 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.813608645410284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.1718 % / 0.6779 % ||T1||/||T2|| : 10.8023 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 | | 0.931962 | | 1 1 | 2 5 | 86 | | 0.282554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020729 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024850 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020694 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2778 % / 0.6870 % ||T1||/||T2|| : 10.1317 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 | | 0.652024 | | 3 3 | 1 2 | 136 | | 0.652023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026095 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026095 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277970 7.563956 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277970 7.563956 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 -460.084546893679374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1609 % Double Excitation Contribution (+/-): 0.1696 % / 0.6695 % ||T1||/||T2|| : 10.8706 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 | | 0.931986 | | 1 1 | 2 5 | 86 | | 0.282608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020475 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024646 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020552 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018321 ******************************************************************************* -------------------------- 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= 0.548538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2265950612 6.1659652709 2 0.4725768010 12.8594688995 3 0.5460015775 14.8574587038 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.135922098578988 @@ 2 2 -459.889940358842125 @@ 2 3 -459.816515582328407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8136 % Double Excitation Contribution : 8.1864 % ||T1||/||T2|| : 3.3489 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 | | 0.927950 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063724 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.169298 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069466 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.057557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3076 % Double Excitation Contribution : 6.6924 % ||T1||/||T2|| : 3.7339 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 | | 0.917811 | | 1 2 | 3 2 | 74 | | 0.198222 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.123645 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.056458 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084088 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193192 Printed all double excitations greater than 0.051739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5781 % Double Excitation Contribution : 5.4219 % ||T1||/||T2|| : 4.1766 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 | | 0.947441 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.078266 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087500 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046570 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= 0.546002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226600 6.166108 2 0.472576 12.859460 3 0.546003 14.857502 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.816513982538197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8136 % Double Excitation Contribution : 8.1864 % ||T1||/||T2|| : 3.3489 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 | | 0.927953 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063724 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.169298 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069466 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.057557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3076 % Double Excitation Contribution : 6.6924 % ||T1||/||T2|| : 3.7339 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 | | 0.917815 | | 1 2 | 3 2 | 74 | | 0.198215 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.123646 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.056459 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084088 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193192 Printed all double excitations greater than 0.051739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5781 % Double Excitation Contribution : 5.4219 % ||T1||/||T2|| : 4.1766 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 | | 0.947445 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.078266 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087501 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046570 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= 0.472576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226782 6.171054 2 0.472657 12.861650 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.889860193641368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8704 % Double Excitation Contribution : 8.1296 % ||T1||/||T2|| : 3.3616 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 | | 0.928295 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063596 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.168314 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069197 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.057379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3583 % Double Excitation Contribution : 6.6417 % ||T1||/||T2|| : 3.7492 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 | | 0.918112 | | 1 2 | 3 2 | 74 | | 0.198244 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.122730 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.056221 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.083702 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193244 Printed all double excitations greater than 0.051543 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227347 6.186413 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227346 6.186386 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.135171655448005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0292 % Double Excitation Contribution : 7.9708 % ||T1||/||T2|| : 3.3979 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 | | 0.929250 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063219 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.165549 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.068434 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056465 ******************************************************************************* -------------------------- 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= 0.532895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2083381632 5.6691698055 2 0.4546674410 12.3721304254 3 0.5304417076 14.4340531077 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.154178996557562 @@ 2 2 -459.907849718777243 @@ 2 3 -459.832075452152935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1352 % Double Excitation Contribution (+/-): 0.2084 % / 1.6564 % ||T1||/||T2|| : 7.2542 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 | | 0.949747 | | 1 2 | 2 2 | 73 | | 0.225120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031668 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.072412 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.033302 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1968 % Double Excitation Contribution (+/-): 0.3955 % / 1.4077 % ||T1||/||T2|| : 7.3794 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 | | -0.204048 | | 1 2 | 2 2 | 73 | | 0.912210 | | 1 2 | 3 2 | 74 | | 0.283984 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.040011 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.060731 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028488 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2635 % Double Excitation Contribution (+/-): 0.2889 % / 1.4476 % ||T1||/||T2|| : 7.5224 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 | | -0.266117 | | 1 2 | 3 2 | 74 | | 0.942810 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.060938 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033225 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026355 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= 0.530442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208338 5.669159 2 0.454663 12.372007 3 0.530440 14.434012 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.832076979995293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1352 % Double Excitation Contribution (+/-): 0.2084 % / 1.6564 % ||T1||/||T2|| : 7.2542 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 | | 0.949749 | | 1 2 | 2 2 | 73 | | 0.225110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031668 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.072412 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.033302 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1967 % Double Excitation Contribution (+/-): 0.3955 % / 1.4077 % ||T1||/||T2|| : 7.3794 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 | | -0.204034 | | 1 2 | 2 2 | 73 | | 0.912220 | | 1 2 | 3 2 | 74 | | 0.283962 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.040011 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.060732 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028488 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2635 % Double Excitation Contribution (+/-): 0.2889 % / 1.4476 % ||T1||/||T2|| : 7.5224 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 | | -0.266087 | | 1 2 | 3 2 | 74 | | 0.942820 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.060938 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033225 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026355 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= 0.454663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208482 5.673082 2 0.454724 12.373677 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.907792898140315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1481 % Double Excitation Contribution (+/-): 0.2071 % / 1.6448 % ||T1||/||T2|| : 7.2800 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 | | 0.949865 | | 1 2 | 2 2 | 73 | | 0.224947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031505 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.071981 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.033191 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2131 % Double Excitation Contribution (+/-): 0.3906 % / 1.3964 % ||T1||/||T2|| : 7.4136 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 | | -0.203853 | | 1 2 | 2 2 | 73 | | 0.912354 | | 1 2 | 3 2 | 74 | | 0.283914 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.039609 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.060288 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028354 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026735 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208914 5.684832 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208914 5.684831 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.153603447884734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1849 % Double Excitation Contribution (+/-): 0.2038 % / 1.6113 % ||T1||/||T2|| : 7.3549 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 | | 0.950168 | | 1 2 | 2 2 | 73 | | 0.224545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031100 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.070666 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.032815 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026945 ******************************************************************************* -------------------------- 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= 0.548538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2265950612 6.1659652709 2 0.4725768010 12.8594688995 3 0.5460015775 14.8574587038 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.135922098578988 @@ 3 2 -459.889940358842125 @@ 3 3 -459.816515582328407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8136 % Double Excitation Contribution : 8.1864 % ||T1||/||T2|| : 3.3489 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 | | 0.927950 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063724 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.169298 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069466 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.057557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3076 % Double Excitation Contribution : 6.6924 % ||T1||/||T2|| : 3.7339 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 | | 0.917811 | | 1 3 | 3 2 | 82 | | 0.198222 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053529 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084088 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.123645 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.056458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193192 Printed all double excitations greater than 0.051739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5781 % Double Excitation Contribution : 5.4219 % ||T1||/||T2|| : 4.1766 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 | | 0.947441 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.078266 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058479 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046570 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= 0.546002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226600 6.166108 2 0.472576 12.859460 3 0.546003 14.857502 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.816513982538197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8136 % Double Excitation Contribution : 8.1864 % ||T1||/||T2|| : 3.3489 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 | | 0.927953 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063724 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.169298 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069466 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.057557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3076 % Double Excitation Contribution : 6.6924 % ||T1||/||T2|| : 3.7339 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 | | 0.917815 | | 1 3 | 3 2 | 82 | | 0.198215 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053529 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084088 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.123646 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.056459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193192 Printed all double excitations greater than 0.051739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5781 % Double Excitation Contribution : 5.4219 % ||T1||/||T2|| : 4.1766 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 | | 0.947445 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.078266 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058479 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046570 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= 0.472576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226782 6.171054 2 0.472657 12.861650 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.889860193641312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8704 % Double Excitation Contribution : 8.1296 % ||T1||/||T2|| : 3.3616 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 | | 0.928295 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063596 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.168314 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069197 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.057379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3583 % Double Excitation Contribution : 6.6417 % ||T1||/||T2|| : 3.7492 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 | | 0.918112 | | 1 3 | 3 2 | 82 | | 0.198244 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053223 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.083702 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.122730 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.056221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193244 Printed all double excitations greater than 0.051543 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227347 6.186413 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227346 6.186386 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.135171655448005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0292 % Double Excitation Contribution : 7.9708 % ||T1||/||T2|| : 3.3979 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 | | 0.929250 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063219 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.165549 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.068434 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056465 ******************************************************************************* -------------------------- 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= 0.532895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2083381632 5.6691698055 2 0.4546674410 12.3721304254 3 0.5304417076 14.4340531077 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.154178996557505 @@ 3 2 -459.907849718777243 @@ 3 3 -459.832075452152935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1352 % Double Excitation Contribution (+/-): 0.2084 % / 1.6564 % ||T1||/||T2|| : 7.2542 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 | | 0.949747 | | 1 3 | 2 2 | 81 | | 0.225120 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.072412 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.033302 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027421 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1968 % Double Excitation Contribution (+/-): 0.3955 % / 1.4077 % ||T1||/||T2|| : 7.3794 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 | | -0.204048 | | 1 3 | 2 2 | 81 | | 0.912210 | | 1 3 | 3 2 | 82 | | 0.283984 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026913 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028488 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.040011 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.060731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2635 % Double Excitation Contribution (+/-): 0.2889 % / 1.4476 % ||T1||/||T2|| : 7.5224 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 | | -0.266117 | | 1 3 | 3 2 | 82 | | 0.942810 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.060938 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029867 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026355 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= 0.530442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208338 5.669159 2 0.454663 12.372007 3 0.530440 14.434012 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.832076979995236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1352 % Double Excitation Contribution (+/-): 0.2084 % / 1.6564 % ||T1||/||T2|| : 7.2542 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 | | 0.949749 | | 1 3 | 2 2 | 81 | | 0.225110 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.072412 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.033302 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027421 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1967 % Double Excitation Contribution (+/-): 0.3955 % / 1.4077 % ||T1||/||T2|| : 7.3794 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 | | -0.204034 | | 1 3 | 2 2 | 81 | | 0.912220 | | 1 3 | 3 2 | 82 | | 0.283962 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026913 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028488 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.040011 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.060732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2635 % Double Excitation Contribution (+/-): 0.2889 % / 1.4476 % ||T1||/||T2|| : 7.5224 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 | | -0.266087 | | 1 3 | 3 2 | 82 | | 0.942820 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.060938 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029867 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026355 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= 0.454663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208482 5.673082 2 0.454724 12.373677 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.907792898140315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1481 % Double Excitation Contribution (+/-): 0.2071 % / 1.6448 % ||T1||/||T2|| : 7.2800 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 | | 0.949865 | | 1 3 | 2 2 | 81 | | 0.224947 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.071981 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.033191 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027343 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2131 % Double Excitation Contribution (+/-): 0.3906 % / 1.3964 % ||T1||/||T2|| : 7.4136 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 | | -0.203853 | | 1 3 | 2 2 | 81 | | 0.912354 | | 1 3 | 3 2 | 82 | | 0.283914 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026756 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028354 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.039609 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.060288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026735 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208914 5.684832 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208914 5.684831 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.153603447884734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1849 % Double Excitation Contribution (+/-): 0.2038 % / 1.6113 % ||T1||/||T2|| : 7.3549 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 | | 0.950168 | | 1 3 | 2 2 | 81 | | 0.224545 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.070666 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.032815 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027088 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026945 ******************************************************************************* -------------------------- 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= 0.641170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5947208583 16.1831777737 2 0.5965147972 16.2319933346 3 0.6273366824 17.0706994930 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.767796301466888 @@ 4 2 -459.766002362558936 @@ 4 3 -459.735180477425843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6560 % Double Excitation Contribution : 6.3440 % ||T1||/||T2|| : 3.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.676444 | | 3 2 | 1 2 | 31 | | 0.676444 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.101728 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058739 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193552 Printed all double excitations greater than 0.050375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1403 % Double Excitation Contribution : 4.8597 % ||T1||/||T2|| : 4.4246 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 | | -0.673840 | | 3 2 | 1 2 | 31 | | 0.673840 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046310 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046310 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046310 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6790 % Double Excitation Contribution : 85.3210 % ||T1||/||T2|| : 0.4148 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 | | 0.265129 | | 3 2 | 2 2 | 32 | | 0.265129 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.826647 | | 1 1 3 2 | 15 9 1 2 | 73 80 | 7973 | -0.189581 | | 1 1 3 2 | 14 10 1 2 | 72 81 | 8072 | -0.189581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.076626 Printed all double excitations greater than 0.184739 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= 0.627337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594746 16.183851 2 0.596528 16.232357 3 0.627929 17.086815 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= 0.627929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594745 16.183830 2 0.596528 16.232349 3 0.627904 17.086134 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.734613278719223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7098 % Double Excitation Contribution : 6.2902 % ||T1||/||T2|| : 3.8598 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 | | 0.676608 | | 3 2 | 1 2 | 31 | | 0.676608 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.099724 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058725 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193608 Printed all double excitations greater than 0.050161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1440 % Double Excitation Contribution : 4.8560 % ||T1||/||T2|| : 4.4264 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 | | -0.673853 | | 3 2 | 1 2 | 31 | | 0.673853 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046282 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046282 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046282 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195084 Printed all double excitations greater than 0.044073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2781 % Double Excitation Contribution : 84.7219 % ||T1||/||T2|| : 0.4247 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 | | 0.271083 | | 3 2 | 2 2 | 32 | | 0.271083 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.823266 | | 1 1 3 2 | 15 9 1 2 | 73 80 | 7973 | -0.189270 | | 1 1 3 2 | 14 10 1 2 | 72 81 | 8072 | -0.189270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.078174 Printed all double excitations greater than 0.184089 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= 0.596528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594796 16.185217 2 0.596558 16.233182 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.765958669657039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8242 % Double Excitation Contribution : 6.1758 % ||T1||/||T2|| : 3.8977 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 | | 0.676994 | | 3 2 | 1 2 | 31 | | 0.676994 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.095431 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058697 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193726 Printed all double excitations greater than 0.049702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1531 % Double Excitation Contribution : 4.8469 % ||T1||/||T2|| : 4.4308 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 | | -0.673885 | | 3 2 | 1 2 | 31 | | 0.673885 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046217 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046217 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046217 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044032 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594798 16.185273 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.767719302031765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8242 % Double Excitation Contribution : 6.1758 % ||T1||/||T2|| : 3.8977 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 | | 0.676994 | | 3 2 | 1 2 | 31 | | 0.676994 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.095431 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058697 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193726 Printed all double excitations greater than 0.049702 ******************************************************************************* -------------------------- 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= 0.616422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5764869931 15.6870090622 2 0.5780977034 15.7308387187 3 0.5991515793 16.3037438254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.786030166666137 @@ 4 2 -459.784419456376668 @@ 4 3 -459.763365580460800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7826 % Double Excitation Contribution (+/-): 0.2245 % / 0.9930 % ||T1||/||T2|| : 9.0077 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 | | 0.683114 | | 3 2 | 1 2 | 31 | | 0.683114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011930 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006383 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005558 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006383 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004589 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005558 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011930 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004589 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006666 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007967 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012766 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007738 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007656 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017964 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005772 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004762 | | 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005572 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005365 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006354 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009287 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007656 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017964 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004762 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005365 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005772 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006666 | | 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005572 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006354 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007967 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009287 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012766 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007738 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007368 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008802 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014846 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007368 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006038 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005757 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008802 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007777 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014305 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014846 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006657 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006038 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006514 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006514 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010956 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004670 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010756 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004429 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006396 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006496 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005705 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005646 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012850 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021941 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006303 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005568 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007155 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005641 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005893 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004667 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012944 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021318 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009534 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010527 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006786 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011884 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004487 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016699 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007889 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006874 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004834 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005522 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008609 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005293 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006113 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004667 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012944 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021318 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009534 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010527 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006786 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011884 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004487 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021941 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006303 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005568 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004834 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010956 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010756 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004429 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006396 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006496 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005705 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005646 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012850 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016699 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006874 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007155 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005641 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005522 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008609 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005293 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006113 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007889 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004670 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.004414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9451 % Double Excitation Contribution (+/-): 0.3434 % / 82.7115 % ||T1||/||T2|| : 0.4517 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 | | -0.276278 | | 2 3 | 2 2 | 52 | | 0.085883 | | 3 2 | 1 2 | 31 | | 0.276278 | | 3 2 | 2 2 | 32 | | -0.085883 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.816720 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.189615 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.189615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.082329 Printed all double excitations greater than 0.182269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7681 % Double Excitation Contribution (+/-): 0.2684 % / 1.9636 % ||T1||/||T2|| : 6.6185 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 | | 0.681339 | | 3 2 | 1 2 | 31 | | -0.681339 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.080697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029879 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= 0.599152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576502 15.687404 2 0.578924 15.753334 3 0.599205 16.305187 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.763312550208923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7837 % Double Excitation Contribution (+/-): 0.2242 % / 0.9921 % ||T1||/||T2|| : 9.0122 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 | | 0.683118 | | 3 2 | 1 2 | 31 | | 0.683118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011925 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006380 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005555 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006380 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005555 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011925 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004588 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006660 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007963 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012762 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007736 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007653 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017958 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005771 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004762 | | 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005565 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005363 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006348 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009282 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007653 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017958 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004762 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005363 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005771 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006660 | | 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005565 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006348 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007963 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009282 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012762 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007736 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007365 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008794 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014838 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007365 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006036 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005748 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008794 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007773 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014297 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014838 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006653 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006036 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006512 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006512 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010947 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004667 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010753 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004425 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006388 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006492 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005704 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005643 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012847 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021931 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006305 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005567 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007148 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005637 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005888 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004666 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012931 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021299 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009529 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010522 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006782 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011878 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004487 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016691 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007885 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006873 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004835 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005517 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008601 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005285 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006107 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004666 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012931 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021299 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009529 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010522 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006782 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011878 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004487 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021931 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006305 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005567 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004835 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010947 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010753 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004425 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006388 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006492 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005704 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005643 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012847 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016691 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006873 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007148 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005637 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005517 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008601 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005285 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006107 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007885 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004667 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.004411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0919 % Double Excitation Contribution (+/-): 0.3409 % / 81.5672 % ||T1||/||T2|| : 0.4700 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 | | -0.286806 | | 3 2 | 1 2 | 31 | | 0.286806 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.810575 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.188912 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.188912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.085069 Printed all double excitations greater than 0.181006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7076 % Double Excitation Contribution (+/-): 0.2686 % / 2.0238 % ||T1||/||T2|| : 6.5286 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 | | 0.680958 | | 3 2 | 1 2 | 31 | | -0.680958 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.083870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030281 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= 0.578924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576521 15.687924 2 0.579871 15.779091 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= 0.579871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576521 15.687931 2 0.579835 15.778112 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.782682202056151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.2238 % / 0.9908 % ||T1||/||T2|| : 9.0185 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 | | 0.683123 | | 3 2 | 1 2 | 31 | | 0.683123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011920 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006377 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005554 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006377 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005554 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011920 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004588 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006655 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007957 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012757 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007733 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007650 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017951 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005771 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004760 | | 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005556 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005360 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006340 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009274 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007650 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017951 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004760 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005360 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005771 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006655 | | 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005556 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006340 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007957 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009274 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012757 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007733 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007361 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008781 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014828 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007361 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006032 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005739 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008781 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007766 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014285 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014828 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006648 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006032 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006509 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006509 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010933 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004665 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010747 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004421 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006383 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006490 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005703 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005640 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012842 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021911 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006305 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005567 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007139 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005632 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005884 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004665 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012909 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021268 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009519 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010512 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006778 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011870 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004485 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016676 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007883 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006873 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004834 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005509 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008592 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005278 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006103 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004665 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012909 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021268 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009519 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010512 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006778 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011870 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004485 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021911 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006305 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005567 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004834 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010933 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010747 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004421 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006383 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006490 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005703 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005640 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012842 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016676 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006873 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007139 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005632 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005509 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008592 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005278 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006103 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007883 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004665 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.004408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5459 % Double Excitation Contribution (+/-): 0.3375 % / 80.1166 % ||T1||/||T2|| : 0.4929 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 | | -0.299606 | | 3 2 | 1 2 | 31 | | 0.299606 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.802782 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.187857 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.187857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.088421 Printed all double excitations greater than 0.179392 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576520 15.687906 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.785997203327554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.2238 % / 0.9908 % ||T1||/||T2|| : 9.0185 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 | | 0.683123 | | 3 2 | 1 2 | 31 | | 0.683123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011920 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006377 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005554 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006377 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005554 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011920 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004588 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006655 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007957 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012757 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007733 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007650 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017951 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005771 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004760 | | 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005556 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005360 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006340 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009274 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007650 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017951 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004760 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005360 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005771 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006655 | | 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005556 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006340 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007957 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009274 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012757 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007733 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007361 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008781 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014828 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007361 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006032 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005739 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008781 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007766 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014285 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014828 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006648 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006032 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006509 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006509 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010933 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004665 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010747 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004421 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006383 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006490 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005703 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005640 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012842 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021911 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006305 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005567 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007139 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005632 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005884 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004665 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012909 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021268 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009519 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010512 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006778 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011870 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004485 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016676 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007883 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006873 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004834 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005509 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008592 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005278 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006103 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004665 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012909 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021268 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009519 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010512 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006778 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011870 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004485 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021911 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006305 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005567 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004834 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010933 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010747 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004421 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006383 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006490 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005703 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005640 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012842 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016676 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006873 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007139 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005632 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005509 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008592 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005278 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006103 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007883 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004665 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.004408 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0861013339 Total MP2 energy: -460.3341278466 Total CC2 energy: -460.3352147499 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4112067 | 11.18950 | 90249.428 | 97.09 | | ^1A1 | 2 | 0.6025522 | 16.39628 | 132244.924 | 97.63 | | ^1A1 | 3 | 0.6118912 | 16.65041 | 134294.605 | 96.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2791739 | 7.59671 | 61271.599 | 99.47 | | ^3A1 | 2 | 0.5523599 | 15.03048 | 121228.986 | 99.42 | | ^3A1 | 3 | 0.5592153 | 15.21702 | 122733.575 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2372863 | 6.45689 | 52078.328 | 96.20 | | ^1B1 | 2 | 0.4782096 | 13.01275 | 104954.884 | 96.12 | | ^1B1 | 3 | 0.5528161 | 15.04289 | 121329.119 | 96.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2150541 | 5.85192 | 47198.924 | 99.02 | | ^3B1 | 2 | 0.4586267 | 12.47987 | 100656.928 | 98.86 | | ^3B1 | 3 | 0.5361524 | 14.58945 | 117671.841 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2372863 | 6.45689 | 52078.328 | 96.20 | | ^1B2 | 2 | 0.4782096 | 13.01275 | 104954.884 | 96.12 | | ^1B2 | 3 | 0.5528161 | 15.04289 | 121329.119 | 96.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2150541 | 5.85192 | 47198.924 | 99.02 | | ^3B2 | 2 | 0.4586267 | 12.47987 | 100656.928 | 98.86 | | ^3B2 | 3 | 0.5361524 | 14.58945 | 117671.841 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6025524 | 16.39628 | 132244.954 | 97.22 | | ^1A2 | 2 | 0.6044094 | 16.44682 | 132652.533 | 97.34 | | ^1A2 | 3 | 0.6486883 | 17.65171 | 142370.617 | 97.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5818332 | 15.83249 | 127697.617 | 99.26 | | ^3A2 | 2 | 0.6063689 | 16.50014 | 133082.588 | 99.14 | | ^3A2 | 3 | 0.6213436 | 16.90762 | 136369.152 | 99.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9240080972 2 ^1A1 -459.7326625349 3 ^1A1 -459.7233235022 1 ^3A1 -460.0560408018 2 ^3A1 -459.7828548423 3 ^3A1 -459.7759994303 1 ^1B1 -460.0979284272 2 ^1B1 -459.8570051057 3 ^1B1 -459.7823986011 1 ^3B1 -460.1201606246 2 ^3B1 -459.8765880352 3 ^3B1 -459.7990623857 1 ^1B2 -460.0979284272 2 ^1B2 -459.8570051057 3 ^1B2 -459.7823986011 1 ^3B2 -460.1201606246 2 ^3B2 -459.8765880352 3 ^3B2 -459.7990623857 1 ^1A2 -459.7326623994 2 ^1A2 -459.7308053341 3 ^1A2 -459.6865264841 1 ^3A2 -459.7533815910 2 ^3A2 -459.7288458592 3 ^3A2 -459.7138711717 Total SCF energy: -460.0861013339 Total RSTAR energy: -460.3352147499 Total CCSD energy: -460.3532447404 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4087179 | 11.12178 | 89703.203 | 95.44 | | ^1A1 | 2 | 0.5970150 | 16.24560 | 131029.639 | 96.33 | | ^1A1 | 3 | 0.6065750 | 16.50575 | 133127.830 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2774734 | 7.55043 | 60898.367 | 99.26 | | ^3A1 | 2 | 0.5497610 | 14.95976 | 120658.590 | 99.20 | | ^3A1 | 3 | 0.5569993 | 15.15672 | 122247.207 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2315644 | 6.30119 | 50822.520 | 93.50 | | ^1B1 | 2 | 0.4754074 | 12.93649 | 104339.855 | 94.71 | | ^1B1 | 3 | 0.5485376 | 14.92647 | 120390.097 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2116385 | 5.75898 | 46449.270 | 98.51 | | ^3B1 | 2 | 0.4566067 | 12.42490 | 100213.587 | 98.62 | | ^3B1 | 3 | 0.5328950 | 14.50081 | 116956.939 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2315644 | 6.30119 | 50822.520 | 93.50 | | ^1B2 | 2 | 0.4754074 | 12.93649 | 104339.855 | 94.71 | | ^1B2 | 3 | 0.5485376 | 14.92647 | 120390.097 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2116385 | 5.75898 | 46449.270 | 98.51 | | ^3B2 | 2 | 0.4566067 | 12.42490 | 100213.587 | 98.62 | | ^3B2 | 3 | 0.5328950 | 14.50081 | 116956.939 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5970152 | 16.24561 | 131029.691 | 95.74 | | ^1A2 | 2 | 0.5983684 | 16.28243 | 131326.673 | 95.92 | | ^1A2 | 3 | 0.6411697 | 17.44711 | 140720.479 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5779212 | 15.72604 | 126839.039 | 98.99 | | ^3A2 | 2 | 0.5997320 | 16.31954 | 131625.959 | 98.73 | | ^3A2 | 3 | 0.6164217 | 16.77369 | 135288.920 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9445268688 2 ^1A1 -459.7562297724 3 ^1A1 -459.7466697100 1 ^3A1 -460.0757713625 2 ^3A1 -459.8034837482 3 ^3A1 -459.7962454777 1 ^1B1 -460.1216802979 2 ^1B1 -459.8778373785 3 ^1B1 -459.8047070908 1 ^3B1 -460.1416062899 2 ^3B1 -459.8966380387 3 ^3B1 -459.8203497101 1 ^1B2 -460.1216802979 2 ^1B2 -459.8778373785 3 ^1B2 -459.8047070908 1 ^3B2 -460.1416062899 2 ^3B2 -459.8966380387 3 ^3B2 -459.8203497101 1 ^1A2 -459.7562295344 2 ^1A2 -459.7548763868 3 ^1A2 -459.7120750569 1 ^3A2 -459.7753235516 2 ^3A2 -459.7535127386 3 ^3A2 -459.7368230571 Total SCF energy: -460.0861013339 Total RSTAR energy: -460.3532447404 Total CC3 energy: -460.3625171598 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4056576 | 11.03851 | 89031.561 | 94.61 | | ^1A1 | 2 | 0.5947992 | 16.18531 | 130543.328 | 94.93 | | ^1A1 | 3 | 0.6028749 | 16.40506 | 132315.745 | 89.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2779703 | 7.56396 | 61007.421 | 99.16 | | ^3A1 | 2 | 0.5489085 | 14.93656 | 120471.493 | 99.04 | | ^3A1 | 3 | 0.5558880 | 15.12648 | 122003.307 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2273455 | 6.18639 | 49896.570 | 92.03 | | ^1B1 | 2 | 0.4726570 | 12.86165 | 103736.212 | 93.36 | | ^1B1 | 3 | 0.5460032 | 14.85750 | 119833.845 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2089137 | 5.68483 | 45851.259 | 98.18 | | ^3B1 | 2 | 0.4547243 | 12.37368 | 99800.439 | 98.21 | | ^3B1 | 3 | 0.5304402 | 14.43401 | 116418.162 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2273455 | 6.18639 | 49896.570 | 92.03 | | ^1B2 | 2 | 0.4726570 | 12.86165 | 103736.212 | 93.36 | | ^1B2 | 3 | 0.5460032 | 14.85750 | 119833.845 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2089137 | 5.68483 | 45851.259 | 98.18 | | ^3B2 | 2 | 0.4547243 | 12.37368 | 99800.439 | 98.21 | | ^3B2 | 3 | 0.5304402 | 14.43401 | 116418.162 | 98.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5947979 | 16.18527 | 130543.039 | 93.82 | | ^1A2 | 2 | 0.5965585 | 16.23318 | 130929.454 | 95.15 | | ^1A2 | 3 | 0.6279039 | 17.08613 | 137808.972 | 15.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5765200 | 15.68791 | 126531.504 | 98.79 | | ^3A2 | 2 | 0.5798350 | 15.77811 | 127259.062 | 19.55 | | ^3A2 | 3 | 0.5992046 | 16.30519 | 131510.210 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9568595177 2 ^1A1 -459.7677179874 3 ^1A1 -459.7596422594 1 ^3A1 -460.0845468937 2 ^3A1 -459.8136086454 3 ^3A1 -459.8066291862 1 ^1B1 -460.1351716554 2 ^1B1 -459.8898601936 3 ^1B1 -459.8165139825 1 ^3B1 -460.1536034479 2 ^3B1 -459.9077928981 3 ^3B1 -459.8320769800 1 ^1B2 -460.1351716554 2 ^1B2 -459.8898601936 3 ^1B2 -459.8165139825 1 ^3B2 -460.1536034479 2 ^3B2 -459.9077928981 3 ^3B2 -459.8320769800 1 ^1A2 -459.7677193020 2 ^1A2 -459.7659586697 3 ^1A2 -459.7346132787 1 ^3A2 -459.7859972033 2 ^3A2 -459.7826822021 3 ^3A2 -459.7633125502 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5562.005 1411.265 Date and time (Linux) : Thu Jan 16 10:11:36 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 32 minutes 42 seconds Total wall time used in DALTON: 23 minutes 31 seconds Date and time (Linux) : Thu Jan 16 10:11:36 2020 Host name : nazare094.cluster