************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.03641727 Isotope 1 1 : 0.00000000 0.00000000 -1.26358273 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.463590 0.000000 1.000000 0.000000 IC 0.463590 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1090141.24 MHz ( 36.363198 cm-1) @ Nuclear repulsion energy : 13.076923076923 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.64448909 -1.63812776 -5.46420604 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.885308 -10.722952 -8.077333 -2.649334 -0.636501 -0.243551 -0.222224 -0.029975 -0.008969 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.959014384 2.63D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.998601 @ MULPOP H 0.42; Cl -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.300831316 5.82D-01 -3.42D-01 5 2 2 0 Virial theorem: -V/T = 1.990912 @ MULPOP H 0.09; Cl -0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.319315251 1.37D-01 -1.85D-02 5 2 2 0 Virial theorem: -V/T = 1.992916 @ MULPOP H 0.07; Cl -0.07; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.321121976 2.73D-02 -1.81D-03 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.08; Cl -0.08; ----------------------------------------------------------------------------- @ 5 -459.321221033 4.20D-03 -9.91D-05 5 2 2 0 Virial theorem: -V/T = 1.992633 @ MULPOP H 0.08; Cl -0.08; ----------------------------------------------------------------------------- @ 6 -459.321223872 8.85D-04 -2.84D-06 5 2 2 0 Virial theorem: -V/T = 1.992633 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 7 -459.321223996 1.59D-04 -1.24D-07 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 8 -459.321224000 3.03D-05 -3.53D-09 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 9 -459.321224000 2.71D-06 -7.32D-11 5 2 2 0 Virial theorem: -V/T = 1.992634 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 10 -459.321224000 3.42D-07 -4.55D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.321223999743 3.42D-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 -104.79932103 -10.58173603 -8.06500635 -1.30615664 -0.71354959 0.15113414 0.32266960 0.43673286 0.64646001 0.68854826 1.06611835 1.49932121 1.53608912 1.98338532 2.20982747 2.36528647 2.70002753 3.42876686 3.85800842 4.16255942 4.34662570 4.71752020 5.43691713 8.79837688 10.54632227 2 B1 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543 1.71799072 2.12023086 2.39454360 2.84192627 4.08881882 4.37780372 5.86737725 3 B2 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543 1.71799072 2.12023086 2.39454360 2.84192627 4.08881882 4.37780372 5.86737725 4 A2 0.64646001 2.20982747 2.36528647 4.16255942 E(LUMO) : 0.15113414 au (symmetry 1) - E(HOMO) : -0.49453918 au (symmetry 3) ------------------------------------------ gap : 0.64567332 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.119 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.321223999743 @ Nuclear repulsion: 13.076923076923 @ Electronic energy: -472.398147076666 @ Final gradient norm: 0.000000342077 Date and time (Linux) : Thu Jan 16 08:26:29 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 -0.0001 0.0332 0.0780 -1.1150 -0.8076 0.0027 -0.2696 2 H :s -0.0001 -0.0089 -0.0242 0.4914 0.2113 0.6834 -2.2796 3 H :s 0.0000 -0.0116 -0.0301 0.4309 0.3319 3.9103 -1.4031 4 H :pz -0.0000 0.0062 0.0132 -0.0614 -0.0417 -0.0424 -0.0326 5 H :pz -0.0001 0.0045 0.0085 -0.0068 -0.0066 0.3336 -0.1531 6 H :dxx -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492 7 H :dyy -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492 8 H :dzz -0.0000 0.0021 0.0040 -0.0140 -0.0088 0.0180 0.0479 9 Cl :s -1.0000 -0.0011 -0.0005 0.0006 -0.0000 0.0002 0.0213 10 Cl :s 0.0003 0.9935 -0.0182 0.0175 0.0035 -0.0359 0.1463 11 Cl :s 0.0012 -0.0060 0.0046 -0.8768 0.4065 -0.3738 0.4059 12 Cl :s 0.0001 -0.0020 -0.0179 0.0661 0.0643 0.4648 0.0716 13 Cl :s -0.0003 -0.0037 0.0032 0.1076 0.1454 -5.3765 2.5195 14 Cl :pz -0.0000 -0.0137 -1.0001 -0.0724 -0.0950 -0.0380 0.1078 15 Cl :pz -0.0004 0.0032 -0.0115 0.2349 0.6241 -0.0427 0.5914 16 Cl :pz 0.0001 0.0033 0.0152 -0.0024 0.0591 0.1156 -0.2640 17 Cl :pz 0.0001 -0.0004 0.0067 -0.0607 -0.0496 1.2677 -2.3884 18 Cl :dxx -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529 19 Cl :dyy -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529 20 Cl :dzz -0.0001 -0.0008 -0.0039 -0.0156 -0.0233 0.0669 -0.0598 21 Cl :dxx -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191 22 Cl :dyy -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191 23 Cl :dzz -0.0000 0.0007 -0.0024 -0.0212 -0.0196 0.2848 0.0705 24 Cl :fxxz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588 25 Cl :fyyz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588 26 Cl :fzzz 0.0000 -0.0001 0.0013 0.0072 0.0132 0.0424 -0.0658 Orbital 8 9 10 11 12 13 14 1 H :s 0.0000 0.0000 0.4533 -1.2726 2.2865 -1.8256 -1.8774 2 H :s 2.2885 -0.0000 2.0870 5.5453 -1.1561 4.2063 1.6497 3 H :s 2.5788 -0.0000 4.4952 0.7741 -2.9533 -0.5584 -2.1568 4 H :pz 0.0071 0.0000 -0.0952 -0.1622 -0.1192 0.1937 0.3057 5 H :pz 0.4305 -0.0000 0.9608 -1.4311 -0.9719 1.6789 -0.4809 6 H :dxx -0.0267 0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914 7 H :dyy -0.0267 -0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914 8 H :dzz -0.0053 -0.0000 0.0069 -0.2849 0.1167 -0.0716 -0.0692 9 Cl :s -0.0106 0.0000 -0.0180 -0.0347 0.0984 -0.0240 0.0679 10 Cl :s -0.1708 0.0000 -0.1849 -0.2484 0.9597 0.0483 0.6101 11 Cl :s -0.1969 0.0000 -0.0758 -0.6137 2.8604 0.7996 1.8148 12 Cl :s 1.2802 -0.0000 1.5400 0.8042 -2.3254 -2.7518 -2.1038 13 Cl :s -9.1641 -0.0000 -12.0480 -3.0491 8.7426 6.4617 8.3760 14 Cl :pz 1.1200 -0.0000 -0.3293 1.0235 1.0962 -1.7893 3.2728 15 Cl :pz 4.2254 -0.0000 -1.5302 3.8184 3.8628 -5.5469 10.5007 16 Cl :pz -1.4358 0.0000 0.6042 -1.5776 -1.5964 3.1817 -4.9336 17 Cl :pz -0.8647 0.0000 3.2139 0.1605 -2.2830 2.1114 -5.5665 18 Cl :dxx 0.1837 -0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759 19 Cl :dyy 0.1837 0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759 20 Cl :dzz 0.2775 -0.0000 0.1579 -0.0332 -0.1856 -0.5727 -0.6765 21 Cl :dxx 1.0028 -0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095 22 Cl :dyy 1.0028 0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095 23 Cl :dzz 1.0352 0.0000 0.6379 -0.9343 -2.7240 -1.1714 -1.1168 24 Cl :fxxz -0.1208 0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913 25 Cl :fyyz -0.1208 -0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913 26 Cl :fzzz -0.1261 0.0000 0.1704 0.0126 -0.1109 0.4001 -0.6406 Orbital 15 6 H :dxx -0.0549 7 H :dyy 0.0549 18 Cl :dxx -0.5979 19 Cl :dyy 0.5979 21 Cl :dxx 0.4442 22 Cl :dyy -0.4442 24 Cl :fxxz 0.0140 25 Cl :fyyz -0.0140 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759 2 H :px -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206 3 H :dxz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817 4 Cl :px -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250 5 Cl :px -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768 6 Cl :px 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825 7 Cl :px 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625 8 Cl :dxz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414 9 Cl :dxz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443 10 Cl :fxxx 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 11 Cl :fxyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 12 Cl :fxzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.3122 -0.4174 -0.6793 2.4982 2 H :px 0.0000 -2.9859 1.3455 0.7450 2.3050 3 H :dxz 0.0000 -0.4494 1.2724 0.3817 2.0130 4 Cl :px -0.0000 1.6147 0.9455 -3.0185 -0.7508 5 Cl :px -0.0000 5.3654 4.1451 -12.1798 -3.2789 6 Cl :px 0.0000 -1.8001 -1.8918 3.7273 -0.8522 7 Cl :px 0.0000 -1.6886 -1.8846 4.7944 0.9897 8 Cl :dxz -0.0000 -0.0411 0.3374 -0.1963 2.1140 9 Cl :dxz 0.0000 -1.8729 0.3760 0.2599 1.0882 10 Cl :fxxx -0.2041 -0.3249 -0.5054 0.9557 0.2073 11 Cl :fxyy 0.6124 -0.3249 -0.5054 0.9557 0.2073 12 Cl :fxzz -0.0000 0.8688 -0.2984 1.1495 -0.8333 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759 2 H :py -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206 3 H :dyz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817 4 Cl :py -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250 5 Cl :py -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768 6 Cl :py 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825 7 Cl :py 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625 8 Cl :dyz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414 9 Cl :dyz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443 10 Cl :fxxy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 11 Cl :fyyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142 12 Cl :fyzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.3122 -0.4174 -0.6793 2.4982 2 H :py 0.0000 -2.9859 1.3455 0.7450 2.3050 3 H :dyz 0.0000 -0.4494 1.2724 0.3817 2.0130 4 Cl :py -0.0000 1.6147 0.9455 -3.0185 -0.7508 5 Cl :py -0.0000 5.3654 4.1451 -12.1798 -3.2789 6 Cl :py 0.0000 -1.8001 -1.8918 3.7273 -0.8522 7 Cl :py 0.0000 -1.6886 -1.8846 4.7944 0.9897 8 Cl :dyz 0.0000 -0.0411 0.3374 -0.1963 2.1140 9 Cl :dyz 0.0000 -1.8729 0.3760 0.2599 1.0882 10 Cl :fxxy 0.6124 -0.3249 -0.5054 0.9557 0.2073 11 Cl :fyyy -0.2041 -0.3249 -0.5054 0.9557 0.2073 12 Cl :fyzz 0.0000 0.8688 -0.2984 1.1495 -0.8333 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0182 -0.1097 -0.0156 1.4932 2 Cl :dxy 0.1708 -1.1958 0.1232 -0.5123 3 Cl :dxy 0.8959 0.8884 -0.0672 -0.2420 4 Cl :fxyz -0.0242 0.0279 0.9861 0.9081 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.7993 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5817 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0650 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0321 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0321 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -459.5260830244761223 Iter. 1: Coupled cluster CC2 energy : -459.5260695535951072 Iter. 2: Coupled cluster CC2 energy : -459.5265070957782996 Iter. 3: Coupled cluster CC2 energy : -459.5265554019860588 Iter. 4: Coupled cluster CC2 energy : -459.5265511621213932 Iter. 5: Coupled cluster CC2 energy : -459.5265511965590122 Iter. 6: Coupled cluster CC2 energy : -459.5265513010950258 Iter. 7: Coupled cluster CC2 energy : -459.5265512937943981 CC2 energy converged to within 0.10D-07 is -459.526551293794 Final 2-norm of the CC vector function: 9.60149989D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3212239997 Total MP2 energy: -459.5260830245 Total CC2 energy: -459.5265512938 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5876719951 15.9913684480 2 0.6187509662 16.8370702718 3 0.6649998695 18.0955669477 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.938879298696577 @@ 1 2 -458.907800327584312 @@ 1 3 -458.861551424324944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0257 % Double Excitation Contribution : 3.9743 % ||T1||/||T2|| : 4.9154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.968587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.066000 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.061385 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.050446 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.061385 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.050446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0265 % Double Excitation Contribution : 1.9735 % ||T1||/||T2|| : 7.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.695099 | | 3 3 | 1 1 | 53 | | -0.695099 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042107 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2582 % Double Excitation Contribution : 2.7418 % ||T1||/||T2|| : 5.9558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.652994 | | 2 2 | 1 1 | 43 | | 0.481886 | | 3 3 | 1 1 | 53 | | 0.481886 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.045961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033117 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5612352414 15.2719877850 2 0.5823420321 15.8463327767 3 0.5990000653 16.2996209195 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.965316052426658 @@ 1 2 -458.944209261708238 @@ 1 3 -458.927551228465518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4233 % Double Excitation Contribution (+/-): 0.1899 % / 0.3868 % ||T1||/||T2|| : 13.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.560957 | | 2 2 | 1 1 | 43 | | 0.551308 | | 3 3 | 1 1 | 53 | | 0.551308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.016400 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.016094 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.016094 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.019687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0531 % Double Excitation Contribution (+/-): 0.2364 % / 0.7105 % ||T1||/||T2|| : 10.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.728161 | | 1 1 | 2 2 | 23 | | 0.233174 | | 2 2 | 1 1 | 43 | | -0.311667 | | 2 2 | 2 1 | 44 | | 0.282850 | | 3 3 | 1 1 | 53 | | -0.311667 | | 3 3 | 2 1 | 54 | | 0.282850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.021688 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023801 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3905 % Double Excitation Contribution (+/-): 0.1491 % / 0.4604 % ||T1||/||T2|| : 12.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.689638 | | 3 3 | 1 1 | 53 | | 0.689638 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.030599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015614 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3954304158 10.7602089720 2 0.5051803928 13.7466577634 3 0.6122893528 16.6612408266 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.131120878016702 @@ 2 2 -459.021370901010073 @@ 2 3 -458.914261940999950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3038 % Double Excitation Contribution : 2.6962 % ||T1||/||T2|| : 6.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.976380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.033027 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.076005 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.057650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7720 % Double Excitation Contribution : 2.2280 % ||T1||/||T2|| : 6.6244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.933087 | | 1 2 | 3 1 | 23 | | -0.234698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.045295 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.035589 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.045788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3820 % Double Excitation Contribution : 2.6180 % ||T1||/||T2|| : 6.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.268759 | | 1 2 | 3 1 | 23 | | 0.929357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.058684 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.038919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3843421032 10.4584806371 2 0.4625305493 12.5860964857 3 0.5932056547 16.1419469845 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.142209190635185 @@ 2 2 -459.064020744500965 @@ 2 3 -458.933345639135212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1966 % Double Excitation Contribution (+/-): 0.2200 % / 0.5834 % ||T1||/||T2|| : 11.1121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.975272 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030379 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021928 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4694 % Double Excitation Contribution (+/-): 0.1240 % / 0.4066 % ||T1||/||T2|| : 13.6921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.888347 | | 1 2 | 3 1 | 23 | | -0.348712 | | 1 2 | 5 1 | 25 | | 0.213319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.015236 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.1865 % / 0.5492 % ||T1||/||T2|| : 11.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.395121 | | 1 2 | 3 1 | 23 | | 0.889847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.019537 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017691 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017812 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.019003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3954304158 10.7602089720 2 0.5051803928 13.7466577634 3 0.6122893528 16.6612408266 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.131120878016759 @@ 3 2 -459.021370901010073 @@ 3 3 -458.914261940999950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3038 % Double Excitation Contribution : 2.6962 % ||T1||/||T2|| : 6.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.057650 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.076005 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.033027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7720 % Double Excitation Contribution : 2.2280 % ||T1||/||T2|| : 6.6244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.933087 | | 1 3 | 3 1 | 27 | | -0.234698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.035589 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.045295 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.045788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3820 % Double Excitation Contribution : 2.6180 % ||T1||/||T2|| : 6.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.268759 | | 1 3 | 3 1 | 27 | | 0.929357 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.038919 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.058684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032360 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3843421032 10.4584806371 2 0.4625305493 12.5860964857 3 0.5932056547 16.1419469845 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.142209190635185 @@ 3 2 -459.064020744500965 @@ 3 3 -458.933345639135212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1966 % Double Excitation Contribution (+/-): 0.2200 % / 0.5834 % ||T1||/||T2|| : 11.1121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.975272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028299 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030379 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4694 % Double Excitation Contribution (+/-): 0.1240 % / 0.4066 % ||T1||/||T2|| : 13.6921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.888347 | | 1 3 | 3 1 | 27 | | -0.348712 | | 1 3 | 5 1 | 29 | | 0.213319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.015236 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.1865 % / 0.5492 % ||T1||/||T2|| : 11.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.395121 | | 1 3 | 3 1 | 27 | | 0.889847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017812 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017691 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.019003 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.019537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6187508472 16.8370670337 2 0.6213308441 16.9072723209 3 0.6835557323 18.6004976598 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.907800446582655 @@ 4 2 -458.905220449672868 @@ 4 3 -458.842995561522173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6057 % Double Excitation Contribution : 2.3943 % ||T1||/||T2|| : 6.3848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.693605 | | 3 2 | 1 1 | 9 | | 0.693607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044710 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039324 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039324 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7347 % Double Excitation Contribution : 2.2653 % ||T1||/||T2|| : 6.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.690171 | | 3 2 | 1 1 | 9 | | 0.690173 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036516 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036515 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036515 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9649 % Double Excitation Contribution : 2.0351 % ||T1||/||T2|| : 6.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.691731 | | 3 2 | 2 1 | 10 | | -0.691702 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008885 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008884 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010129 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010130 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.009568 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.007508 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025539 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010566 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.012504 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.021157 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010637 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.006929 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025539 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006929 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.006070 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015318 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021157 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015318 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025539 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021160 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006930 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015318 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.009569 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010567 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.007509 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.012505 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025540 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.021160 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010638 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.006070 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.006930 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015318 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.006557 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.009822 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.006557 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.009823 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.006556 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.009822 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.009403 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.009526 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007405 | | 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | -0.006038 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.009402 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.009525 | | 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | -0.006038 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007406 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007405 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.006557 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.009824 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.009402 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.009525 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007405 | | 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | -0.006038 | | 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | 0.005706 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.009403 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.009526 | | 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | 0.006038 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008807 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008447 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010942 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014062 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.009142 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008807 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.009710 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.018668 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008939 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006689 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014062 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.012944 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008448 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014014 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011544 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012576 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006553 | | 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | -0.006275 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009799 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007290 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012576 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006746 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008450 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014064 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.012942 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008807 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.007122 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012942 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.007084 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006788 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012576 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.007701 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009104 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012417 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012576 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007701 | | 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | -0.005793 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010394 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008450 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010942 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014063 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.009142 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.007084 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008807 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011544 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012576 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006788 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.007701 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009104 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.009710 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012418 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009799 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006553 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007291 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008939 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.007122 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.012944 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012576 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014016 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.018670 | | 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | 0.006276 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006689 | | 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | 0.005794 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006746 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012576 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012576 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007701 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.005706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5990010689 16.2996482268 2 0.6231575610 16.9569798146 3 0.6497436250 17.6804234190 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.927550224940603 @@ 4 2 -458.903393732834729 @@ 4 3 -458.876807668750530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3906 % Double Excitation Contribution (+/-): 0.1491 % / 0.4604 % ||T1||/||T2|| : 12.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689638 | | 3 2 | 1 1 | 9 | | 0.689639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016628 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2882 % Double Excitation Contribution (+/-): 0.1537 % / 0.5581 % ||T1||/||T2|| : 11.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.697024 | | 3 2 | 1 1 | 9 | | 0.697024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021225 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5487 % Double Excitation Contribution (+/-): 0.1000 % / 0.3513 % ||T1||/||T2|| : 14.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.687505 | | 3 2 | 2 1 | 10 | | 0.687505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004488 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004488 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005045 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002755 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005046 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002755 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004946 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.003004 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006212 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.002938 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004618 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.002771 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004234 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.011686 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003274 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.002754 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.003107 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003545 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002756 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003860 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.008703 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006772 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004234 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.011686 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003860 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.008703 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003274 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006772 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004946 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.003004 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.002939 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006212 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004618 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.002771 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.002754 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.003107 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003545 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002756 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.002963 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004640 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003560 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.005177 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004717 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003561 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.002767 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006327 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.005177 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004011 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.004599 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004625 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.004545 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003773 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003621 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003652 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003033 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004763 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003529 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003529 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.002963 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.004599 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.004545 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003652 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003033 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004640 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003574 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004763 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004390 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003415 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005386 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.006890 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004469 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003039 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004335 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002826 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.002940 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.004635 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007390 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003654 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | 0.002775 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003207 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004249 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004637 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004707 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.007999 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003903 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004173 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003082 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.002838 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003051 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004856 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003600 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003044 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004248 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004708 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003058 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003451 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005102 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003649 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.006314 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003547 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.002847 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005124 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006191 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003255 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003647 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003412 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004289 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005661 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003754 | | 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002784 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004065 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | 0.002775 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003207 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004389 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003415 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005386 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.006890 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004469 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003547 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.002847 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003039 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004335 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003903 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004173 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003255 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003647 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003413 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004289 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.002940 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.004635 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005661 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003058 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004856 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004637 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003082 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.002838 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003600 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003654 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003451 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005102 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003649 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006314 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006191 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.007999 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005124 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007390 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003051 | | 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002784 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003044 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003754 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002826 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.002687 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.5265512937943981 Iter. 1: Coupled cluster CCSD energy : -459.5423018816991885 Iter. 2: Coupled cluster CCSD energy : -459.5461759793980718 Iter. 3: Coupled cluster CCSD energy : -459.5461501347229500 Iter. 4: Coupled cluster CCSD energy : -459.5461401215237061 Iter. 5: Coupled cluster CCSD energy : -459.5461389513389463 Iter. 6: Coupled cluster CCSD energy : -459.5461395395507225 Iter. 7: Coupled cluster CCSD energy : -459.5461397769386735 Iter. 8: Coupled cluster CCSD energy : -459.5461397419362015 Iter. 9: Coupled cluster CCSD energy : -459.5461397439274265 CCSD energy converged to within 0.10D-07 is -459.546139743927 Final 2-norm of the CC vector function: 2.07820691D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5265512938 Total CCSD energy: -459.5461397439 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5795660548 15.7707945929 2 0.6138301967 16.7031693220 3 0.6571687989 17.8824726774 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.966573689102688 @@ 1 2 -458.932309547231853 @@ 1 3 -458.888970945037329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0195 % Double Excitation Contribution : 5.9805 % ||T1||/||T2|| : 3.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.957728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.076992 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.062327 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.064263 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.062327 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.064263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193927 Printed all double excitations greater than 0.048910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9181 % Double Excitation Contribution : 3.0819 % ||T1||/||T2|| : 5.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.691316 | | 3 3 | 1 1 | 53 | | -0.691316 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052803 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3438 % Double Excitation Contribution : 4.6562 % ||T1||/||T2|| : 4.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.671522 | | 2 2 | 1 1 | 43 | | 0.455213 | | 3 3 | 1 1 | 53 | | 0.455213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046091 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.047810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043156 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5583525634 15.1935461268 2 0.5764481182 15.6859512227 3 0.5959645374 16.2170200039 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.987787180546377 @@ 1 2 -458.969691625682685 @@ 1 3 -458.950175206483436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0834 % Double Excitation Contribution (+/-): 0.2314 % / 0.6852 % ||T1||/||T2|| : 10.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.652510 | | 2 2 | 1 1 | 43 | | 0.501154 | | 3 3 | 1 1 | 53 | | 0.501154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.022466 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019932 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.022321 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019932 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.022321 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.021889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.2352 % / 1.0213 % ||T1||/||T2|| : 8.8650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.651923 | | 1 1 | 2 2 | 23 | | 0.253975 | | 2 2 | 1 1 | 43 | | -0.389298 | | 2 2 | 2 1 | 44 | | 0.273783 | | 3 3 | 1 1 | 53 | | -0.389298 | | 3 3 | 2 1 | 54 | | 0.273783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.023076 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023679 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1460 % Double Excitation Contribution (+/-): 0.1449 % / 0.7091 % ||T1||/||T2|| : 10.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.688260 | | 3 3 | 1 1 | 53 | | 0.688260 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.037337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3935362746 10.7086667689 2 0.5009623225 13.6318782321 3 0.6067773685 16.5112521032 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.152603469320582 @@ 2 2 -459.045177421432072 @@ 2 3 -458.939362375462849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4517 % Double Excitation Contribution : 3.5483 % ||T1||/||T2|| : 5.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.971273 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085932 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.060309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6042 % Double Excitation Contribution : 3.3958 % ||T1||/||T2|| : 5.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.926025 | | 1 2 | 3 1 | 23 | | -0.234056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.055653 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.038562 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.056931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9880 % Double Excitation Contribution : 4.0120 % ||T1||/||T2|| : 4.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.268038 | | 1 2 | 3 1 | 23 | | 0.920870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.073405 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.043586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040060 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3826411950 10.4121965718 2 0.4598351404 12.5127506792 3 0.5890158730 16.0279372272 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.163498548922973 @@ 2 2 -459.086304603506449 @@ 2 3 -458.957123870883891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0057 % Double Excitation Contribution (+/-): 0.2124 % / 0.7819 % ||T1||/||T2|| : 9.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.973409 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034484 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021609 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.030713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2486 % Double Excitation Contribution (+/-): 0.1267 % / 0.6246 % ||T1||/||T2|| : 11.4932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.886864 | | 1 2 | 3 1 | 23 | | -0.348141 | | 1 2 | 5 1 | 25 | | 0.215424 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9684 % Double Excitation Contribution (+/-): 0.1888 % / 0.8428 % ||T1||/||T2|| : 9.7945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.393956 | | 1 2 | 3 1 | 23 | | 0.888330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024024 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020602 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023242 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.022189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020314 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3935362746 10.7086667689 2 0.5009623225 13.6318782321 3 0.6067773685 16.5112521032 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.152603469320582 @@ 3 2 -459.045177421432072 @@ 3 3 -458.939362375462849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4517 % Double Excitation Contribution : 3.5483 % ||T1||/||T2|| : 5.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.971273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.060309 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6042 % Double Excitation Contribution : 3.3958 % ||T1||/||T2|| : 5.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.926025 | | 1 3 | 3 1 | 27 | | -0.234056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.038562 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.055653 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.056931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9880 % Double Excitation Contribution : 4.0120 % ||T1||/||T2|| : 4.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.268038 | | 1 3 | 3 1 | 27 | | 0.920870 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.043586 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.073405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040060 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3826411950 10.4121965718 2 0.4598351404 12.5127506792 3 0.5890158730 16.0279372272 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.163498548922973 @@ 3 2 -459.086304603506449 @@ 3 3 -458.957123870883891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0057 % Double Excitation Contribution (+/-): 0.2124 % / 0.7819 % ||T1||/||T2|| : 9.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.973409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.030713 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034484 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2486 % Double Excitation Contribution (+/-): 0.1267 % / 0.6246 % ||T1||/||T2|| : 11.4932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.886864 | | 1 3 | 3 1 | 27 | | -0.348141 | | 1 3 | 5 1 | 29 | | 0.215424 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9684 % Double Excitation Contribution (+/-): 0.1888 % / 0.8428 % ||T1||/||T2|| : 9.7945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.393956 | | 1 3 | 3 1 | 27 | | 0.888330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023242 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020602 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.022189 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020314 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6138301858 16.7031690248 2 0.6161906381 16.7674001987 3 0.6760458288 18.3961427902 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.932309558152895 @@ 4 2 -458.929949105871742 @@ 4 3 -458.870093915159032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2552 % Double Excitation Contribution : 3.7448 % ||T1||/||T2|| : 5.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688947 | | 3 2 | 1 1 | 9 | | 0.688947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057643 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047601 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047601 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4548 % Double Excitation Contribution : 3.5452 % ||T1||/||T2|| : 5.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.685093 | | 3 2 | 1 1 | 9 | | 0.685093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044530 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044530 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044530 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4981 % Double Excitation Contribution : 3.5019 % ||T1||/||T2|| : 5.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.686168 | | 3 2 | 2 1 | 10 | | -0.686167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009667 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009667 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009421 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009421 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012053 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009722 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.032107 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015463 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.016455 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029504 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014363 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009552 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.032107 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009552 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009763 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.018900 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029504 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018900 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.032107 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029504 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009552 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018900 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012053 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015463 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009722 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.016455 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.032107 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029504 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014363 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009763 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009552 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.018900 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.009858 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015018 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.009858 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015018 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.009858 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015018 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.012186 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011247 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.012186 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011247 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.009858 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015018 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.012186 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011247 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.012186 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011247 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007520 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011747 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009687 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017490 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021372 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012926 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007520 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011747 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011048 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021800 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008666 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021372 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.022591 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009688 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022214 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017221 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018177 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010637 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007768 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018177 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009687 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021372 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007520 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.022591 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011747 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.009092 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.012520 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007536 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.022591 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010376 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010107 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007729 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018177 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.008791 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009664 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012308 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018177 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008399 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011714 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009688 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017490 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.009092 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021372 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012926 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010376 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011747 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017221 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018177 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010107 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.008791 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009664 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011048 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012308 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010637 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007520 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007768 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008666 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.012520 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007536 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.022591 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007729 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018177 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022214 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021800 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018177 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018177 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008399 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196467 Printed all double excitations greater than 0.007485 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5959650385 16.2170336387 2 0.6174624349 16.8020075517 3 0.6457477817 17.5716909900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.950174705412621 @@ 4 2 -458.928677309012471 @@ 4 3 -458.900391962249557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1460 % Double Excitation Contribution (+/-): 0.1450 % / 0.7090 % ||T1||/||T2|| : 10.7749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688253 | | 3 2 | 1 1 | 9 | | 0.688253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020517 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9240 % Double Excitation Contribution (+/-): 0.1578 % / 0.9183 % ||T1||/||T2|| : 9.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.696257 | | 3 2 | 1 1 | 9 | | 0.696257 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027220 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1064 % / 0.6031 % ||T1||/||T2|| : 11.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.686737 | | 3 2 | 2 1 | 10 | | 0.686737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004953 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004953 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005404 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.003472 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005404 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.003472 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006504 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006813 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.003782 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004578 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004840 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003463 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004129 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.015942 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004706 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003594 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003437 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004439 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013552 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008761 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004129 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.015942 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004439 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013552 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004706 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008761 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006504 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.003782 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004578 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006813 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004840 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003463 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003594 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003437 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004714 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.005586 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.007925 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004895 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.005586 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004380 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006687 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.007925 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003381 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.003813 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.006188 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004362 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005540 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004012 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003767 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004003 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003781 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005206 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003510 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003510 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003381 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.006188 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005540 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004003 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003781 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004714 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003721 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005206 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005200 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004703 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005827 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011056 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006517 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003796 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006048 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005555 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008340 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003607 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005018 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.003624 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007208 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.012312 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005436 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005754 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003546 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003462 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005444 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003975 | | 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003512 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005018 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007208 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004350 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005932 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005231 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.004106 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004530 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011649 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003726 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005263 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005519 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003810 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009165 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004360 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003403 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004924 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005976 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004450 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004291 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003607 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005200 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004703 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004350 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005827 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011056 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006517 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005263 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006048 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005436 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005754 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004360 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003403 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004924 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005555 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005976 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005444 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003796 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.003624 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003546 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003975 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005932 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005231 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.004106 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004530 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011649 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.003726 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003810 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009165 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.012312 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005519 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008340 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003462 | | 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003512 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004450 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.5461397439274265 Iter. 1: Coupled cluster CC3 energy : -459.5528557141893202 Iter. 2: Coupled cluster CC3 energy : -459.5532493782953907 Iter. 3: Coupled cluster CC3 energy : -459.5533200030581042 Iter. 4: Coupled cluster CC3 energy : -459.5533215972419612 Iter. 5: Coupled cluster CC3 energy : -459.5533211000492884 Iter. 6: Coupled cluster CC3 energy : -459.5533212248124642 Iter. 7: Coupled cluster CC3 energy : -459.5533212488207369 Iter. 8: Coupled cluster CC3 energy : -459.5533212460950381 CC3 energy converged to within 0.10D-07 is -459.553321246095 Final 2-norm of the CC vector function: 2.48809927D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5461397439 Total CC3 energy: -459.5533212461 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.657169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5766564680 15.6916207070 2 0.6119228923 16.6512689296 3 0.6549423649 17.8218883256 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.976664778126917 @@ 1 2 -458.941398353781608 @@ 1 3 -458.898378881235317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6168 % Double Excitation Contribution : 7.3832 % ||T1||/||T2|| : 3.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.950576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.086089 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072733 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072443 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072733 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4688 % Double Excitation Contribution : 3.5312 % ||T1||/||T2|| : 5.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689996 | | 3 3 | 1 1 | 53 | | -0.689996 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056872 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5595 % Double Excitation Contribution : 5.4405 % ||T1||/||T2|| : 4.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.658181 | | 2 2 | 1 1 | 43 | | 0.464220 | | 3 3 | 1 1 | 53 | | 0.464220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049744 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.055542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046650 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= 0.654942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576657 15.691641 2 0.611924 16.651309 3 0.654944 17.821923 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.898377588616313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6168 % Double Excitation Contribution : 7.3832 % ||T1||/||T2|| : 3.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.950576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.086089 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072733 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072443 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072733 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4688 % Double Excitation Contribution : 3.5312 % ||T1||/||T2|| : 5.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689996 | | 3 3 | 1 1 | 53 | | -0.689996 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056872 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5595 % Double Excitation Contribution : 5.4405 % ||T1||/||T2|| : 4.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.658181 | | 2 2 | 1 1 | 43 | | 0.464220 | | 3 3 | 1 1 | 53 | | 0.464220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049744 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.055542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046650 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= 0.611924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576706 15.692977 2 0.611975 16.652675 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.941346675524926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6425 % Double Excitation Contribution : 7.3575 % ||T1||/||T2|| : 3.5485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.950712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085926 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072508 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072302 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072508 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192502 Printed all double excitations greater than 0.054249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4766 % Double Excitation Contribution : 3.5234 % ||T1||/||T2|| : 5.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690025 | | 3 3 | 1 1 | 53 | | -0.690025 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056788 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037541 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576746 15.694059 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.976575159869867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6628 % Double Excitation Contribution : 7.3372 % ||T1||/||T2|| : 3.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.950818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085803 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.072342 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072193 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.072342 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054175 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.595965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5571690112 15.1613400324 2 0.5749205202 15.6443831650 3 0.5946034675 16.1799834055 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.996152234939473 @@ 1 2 -458.978400725908386 @@ 1 3 -458.958717778641528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8500 % Double Excitation Contribution (+/-): 0.2849 % / 0.8650 % ||T1||/||T2|| : 9.2714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.679691 | | 2 2 | 1 1 | 43 | | 0.483323 | | 3 3 | 1 1 | 53 | | 0.483323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026250 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024430 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026094 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024430 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026094 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5126 % Double Excitation Contribution (+/-): 0.2844 % / 1.2030 % ||T1||/||T2|| : 8.1382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.628284 | | 1 1 | 2 2 | 23 | | 0.248712 | | 2 2 | 1 1 | 43 | | -0.417620 | | 2 2 | 2 1 | 44 | | 0.263716 | | 3 3 | 1 1 | 53 | | -0.417620 | | 3 3 | 2 1 | 54 | | 0.263716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025203 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026711 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0192 % Double Excitation Contribution (+/-): 0.1662 % / 0.8146 % ||T1||/||T2|| : 10.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.688768 | | 3 3 | 1 1 | 53 | | 0.688768 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019807 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= 0.594603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557168 15.161321 2 0.574920 15.644359 3 0.594604 16.179987 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 -458.958717635851770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8500 % Double Excitation Contribution (+/-): 0.2849 % / 0.8651 % ||T1||/||T2|| : 9.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.679727 | | 2 2 | 1 1 | 43 | | 0.483300 | | 3 3 | 1 1 | 53 | | 0.483300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026252 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024431 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026095 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024431 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026095 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5126 % Double Excitation Contribution (+/-): 0.2844 % / 1.2030 % ||T1||/||T2|| : 8.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.628244 | | 1 1 | 2 2 | 23 | | 0.248718 | | 2 2 | 1 1 | 43 | | -0.417647 | | 2 2 | 2 1 | 44 | | 0.263721 | | 3 3 | 1 1 | 53 | | -0.417647 | | 3 3 | 2 1 | 54 | | 0.263721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025202 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026710 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0192 % Double Excitation Contribution (+/-): 0.1662 % / 0.8146 % ||T1||/||T2|| : 10.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.688768 | | 3 3 | 1 1 | 53 | | 0.688768 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019807 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= 0.574920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557182 15.161704 2 0.574937 15.644828 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.978384387667631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8516 % Double Excitation Contribution (+/-): 0.2845 % / 0.8639 % ||T1||/||T2|| : 9.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.679648 | | 2 2 | 1 1 | 43 | | 0.483357 | | 3 3 | 1 1 | 53 | | 0.483357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026227 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024396 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026073 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024396 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026073 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5143 % Double Excitation Contribution (+/-): 0.2840 % / 1.2017 % ||T1||/||T2|| : 8.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.628337 | | 1 1 | 2 2 | 23 | | 0.248715 | | 2 2 | 1 1 | 43 | | -0.417601 | | 2 2 | 2 1 | 44 | | 0.263701 | | 3 3 | 1 1 | 53 | | -0.417601 | | 3 3 | 2 1 | 54 | | 0.263701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025183 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026680 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557174 15.161471 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.996147415614303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8516 % Double Excitation Contribution (+/-): 0.2845 % / 0.8639 % ||T1||/||T2|| : 9.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.679648 | | 2 2 | 1 1 | 43 | | 0.483357 | | 3 3 | 1 1 | 53 | | 0.483357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.026227 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024396 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.026073 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024396 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.026073 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.606777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914484855 10.6518551382 2 0.4993874619 13.5890240955 3 0.6048262130 16.4581584627 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.161872760564961 @@ 2 2 -459.053933784192395 @@ 2 3 -458.948495033076085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution : 4.1711 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968201 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.095414 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2090 % Double Excitation Contribution : 3.7910 % ||T1||/||T2|| : 5.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.925368 | | 1 2 | 3 1 | 23 | | -0.230912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061426 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.043954 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3977 % Double Excitation Contribution : 4.6023 % ||T1||/||T2|| : 4.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.263452 | | 1 2 | 3 1 | 23 | | 0.918951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079746 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044258 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042906 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= 0.604826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391449 10.651877 2 0.499389 13.589068 3 0.604827 16.458191 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.948493837975263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution : 4.1711 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968201 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.095414 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2090 % Double Excitation Contribution : 3.7910 % ||T1||/||T2|| : 5.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.925369 | | 1 2 | 3 1 | 23 | | -0.230911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061426 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.043954 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3977 % Double Excitation Contribution : 4.6023 % ||T1||/||T2|| : 4.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.263448 | | 1 2 | 3 1 | 23 | | 0.918952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079746 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044258 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042906 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= 0.499389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391545 10.654492 2 0.499498 13.592040 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= 0.499498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391545 10.654490 2 0.499498 13.592038 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.053823033392291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968344 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094956 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.069396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2232 % Double Excitation Contribution : 3.7768 % ||T1||/||T2|| : 5.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.925460 | | 1 2 | 3 1 | 23 | | -0.230886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061200 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.043734 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.061705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391641 10.657085 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.161680558357261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8811 % Double Excitation Contribution : 4.1189 % ||T1||/||T2|| : 4.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968471 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.094540 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.068974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040590 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.589016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3809770162 10.3669119636 2 0.4590735615 12.4920270635 3 0.5875625576 15.9883905026 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.172344229870760 @@ 2 2 -459.094247684563584 @@ 2 3 -458.965758688480264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8206 % Double Excitation Contribution (+/-): 0.2603 % / 0.9191 % ||T1||/||T2|| : 9.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.972844 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038413 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025498 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.1437 % / 0.6961 % ||T1||/||T2|| : 10.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.888458 | | 1 2 | 3 1 | 23 | | -0.345282 | | 1 2 | 5 1 | 25 | | 0.213876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019509 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2274 % / 0.9771 % ||T1||/||T2|| : 9.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.390913 | | 1 2 | 3 1 | 23 | | 0.888861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026122 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022874 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025729 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.024879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 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= 0.587563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380976 10.366892 2 0.459074 12.492037 3 0.587562 15.988380 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.965759090367897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8206 % Double Excitation Contribution (+/-): 0.2603 % / 0.9191 % ||T1||/||T2|| : 9.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.972844 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038413 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025498 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.1437 % / 0.6961 % ||T1||/||T2|| : 10.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.888458 | | 1 2 | 3 1 | 23 | | -0.345282 | | 1 2 | 5 1 | 25 | | 0.213876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019509 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2274 % / 0.9771 % ||T1||/||T2|| : 9.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.390910 | | 1 2 | 3 1 | 23 | | 0.888862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026122 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022874 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025729 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.024879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 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= 0.459074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381077 10.369641 2 0.459178 12.494873 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= 0.459178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381077 10.369642 2 0.459178 12.494872 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.094143133502200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.2578 % / 0.9121 % ||T1||/||T2|| : 9.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.972898 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038185 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025265 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1636 % Double Excitation Contribution (+/-): 0.1430 % / 0.6934 % ||T1||/||T2|| : 10.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.888503 | | 1 2 | 3 1 | 23 | | -0.345265 | | 1 2 | 5 1 | 25 | | 0.213842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.019419 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018291 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381137 10.371273 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.172183959069457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8352 % Double Excitation Contribution (+/-): 0.2564 % / 0.9084 % ||T1||/||T2|| : 9.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.972928 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038072 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025154 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.035071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021585 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.606777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914484855 10.6518551382 2 0.4993874619 13.5890240955 3 0.6048262130 16.4581584627 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.161872760565018 @@ 3 2 -459.053933784192395 @@ 3 3 -458.948495033076085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution : 4.1711 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069854 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.095414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2090 % Double Excitation Contribution : 3.7910 % ||T1||/||T2|| : 5.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.925368 | | 1 3 | 3 1 | 27 | | -0.230912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.043954 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061426 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3977 % Double Excitation Contribution : 4.6023 % ||T1||/||T2|| : 4.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.263452 | | 1 3 | 3 1 | 27 | | 0.918951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044258 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048933 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042906 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= 0.604826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391449 10.651877 2 0.499389 13.589068 3 0.604827 16.458191 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.948493837975263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution : 4.1711 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069854 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.095414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2090 % Double Excitation Contribution : 3.7910 % ||T1||/||T2|| : 5.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.925369 | | 1 3 | 3 1 | 27 | | -0.230911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.043954 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061426 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3977 % Double Excitation Contribution : 4.6023 % ||T1||/||T2|| : 4.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.263448 | | 1 3 | 3 1 | 27 | | 0.918952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044258 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048933 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042906 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= 0.499389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391545 10.654492 2 0.499498 13.592040 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= 0.499498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391545 10.654490 2 0.499498 13.592038 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.053823033392291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.069396 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2232 % Double Excitation Contribution : 3.7768 % ||T1||/||T2|| : 5.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.925460 | | 1 3 | 3 1 | 27 | | -0.230886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.043734 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061200 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.061705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391641 10.657085 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.161680558357318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8811 % Double Excitation Contribution : 4.1189 % ||T1||/||T2|| : 4.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.068974 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.094540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040590 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.589016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3809770162 10.3669119636 2 0.4590735615 12.4920270635 3 0.5875625576 15.9883905026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.172344229870760 @@ 3 2 -459.094247684563584 @@ 3 3 -458.965758688480321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8206 % Double Excitation Contribution (+/-): 0.2603 % / 0.9191 % ||T1||/||T2|| : 9.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035477 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038413 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.1437 % / 0.6961 % ||T1||/||T2|| : 10.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.888458 | | 1 3 | 3 1 | 27 | | -0.345282 | | 1 3 | 5 1 | 29 | | 0.213876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019509 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2274 % / 0.9771 % ||T1||/||T2|| : 9.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.390913 | | 1 3 | 3 1 | 27 | | 0.888861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025729 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022874 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.024879 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 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= 0.587563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380976 10.366892 2 0.459074 12.492037 3 0.587562 15.988380 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.965759090367897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8206 % Double Excitation Contribution (+/-): 0.2603 % / 0.9191 % ||T1||/||T2|| : 9.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035477 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038413 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.1437 % / 0.6961 % ||T1||/||T2|| : 10.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.888458 | | 1 3 | 3 1 | 27 | | -0.345282 | | 1 3 | 5 1 | 29 | | 0.213876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019509 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2274 % / 0.9771 % ||T1||/||T2|| : 9.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.390910 | | 1 3 | 3 1 | 27 | | 0.888862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025729 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022874 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.024879 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 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= 0.459074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381077 10.369641 2 0.459178 12.494873 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= 0.459178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381077 10.369642 2 0.459178 12.494872 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.094143133502200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.2578 % / 0.9121 % ||T1||/||T2|| : 9.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035201 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038185 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1636 % Double Excitation Contribution (+/-): 0.1430 % / 0.6934 % ||T1||/||T2|| : 10.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.888503 | | 1 3 | 3 1 | 27 | | -0.345265 | | 1 3 | 5 1 | 29 | | 0.213842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.019419 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018291 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381137 10.371273 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.172183959069457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8352 % Double Excitation Contribution (+/-): 0.2564 % / 0.9084 % ||T1||/||T2|| : 9.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.035071 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038072 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021585 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.676046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6119019994 16.6507004055 2 0.6144259284 16.7193800069 3 0.6753495245 18.3771953875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.941419246658882 @@ 4 2 -458.938895317672745 @@ 4 3 -458.877971721582242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6917 % Double Excitation Contribution : 4.3083 % ||T1||/||T2|| : 4.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687214 | | 3 2 | 1 1 | 9 | | 0.687214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060923 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052418 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052418 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9295 % Double Excitation Contribution : 4.0705 % ||T1||/||T2|| : 4.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.683739 | | 3 2 | 1 1 | 9 | | 0.683739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049472 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049472 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049472 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1953 % Double Excitation Contribution : 3.8047 % ||T1||/||T2|| : 5.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.685582 | | 3 2 | 2 1 | 10 | | -0.685582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009761 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009761 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009657 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009657 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012799 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010238 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033528 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016837 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.017788 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031250 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014939 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009718 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033528 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009718 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010249 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019174 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031250 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019174 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033528 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031250 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009718 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019174 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012799 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016837 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010238 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.017788 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033528 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031250 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014939 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010249 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009718 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019174 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.010884 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016086 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.010884 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016086 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.010884 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016086 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.012621 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011649 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.012621 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011649 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.010884 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016086 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.012621 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011649 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.012621 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011649 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011892 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010580 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018178 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022370 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013559 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011892 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011624 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022961 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008784 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022370 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024036 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010580 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023557 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017974 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018278 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010904 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007921 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018278 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010580 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022370 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024036 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011892 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.009741 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013553 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007856 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024036 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010840 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010237 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007946 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018278 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.009366 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010212 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012932 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018278 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008527 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011998 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010580 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018178 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.009741 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022370 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013559 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010840 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011892 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017974 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018278 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010237 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.009366 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010212 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011624 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012932 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010904 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007921 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008784 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013553 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007856 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024036 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007946 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018278 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023557 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022961 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018278 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018278 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008527 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.007802 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= 0.675350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611903 16.650717 2 0.614426 16.719393 3 0.675350 18.377210 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.877971171060267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6917 % Double Excitation Contribution : 4.3083 % ||T1||/||T2|| : 4.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687214 | | 3 2 | 1 1 | 9 | | 0.687214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060923 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052418 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052418 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9295 % Double Excitation Contribution : 4.0705 % ||T1||/||T2|| : 4.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.683739 | | 3 2 | 1 1 | 9 | | 0.683739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049472 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049472 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049472 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1953 % Double Excitation Contribution : 3.8047 % ||T1||/||T2|| : 5.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.685583 | | 3 2 | 2 1 | 10 | | -0.685582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009761 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009761 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009657 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009657 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012799 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010238 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033528 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016837 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.017788 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031250 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014939 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009718 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033528 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009718 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010249 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019174 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031250 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019174 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033528 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031250 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009718 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019174 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012799 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016837 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010238 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.017788 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033528 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031250 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014939 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010249 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009718 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019174 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.010884 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016086 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.010884 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016086 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.010884 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016086 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.012621 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.011649 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.012621 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.011649 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.010884 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016086 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.012621 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.011649 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.012621 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.011649 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011892 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010580 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018178 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022370 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013559 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011892 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011624 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022961 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008784 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022370 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024036 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010580 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023557 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017974 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018278 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010904 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007921 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018278 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010580 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022370 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024036 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011892 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.009741 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013553 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007856 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024036 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010840 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010237 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007946 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018278 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.009366 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010212 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012932 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018278 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008527 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011998 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010580 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018178 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.009741 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022370 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013559 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010840 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011892 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017974 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018278 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010237 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.009366 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010212 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011624 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012932 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010904 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007921 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008784 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013553 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007856 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024036 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007946 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018278 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023557 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022961 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018278 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018278 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008527 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.007802 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= 0.614426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611971 16.652579 2 0.614482 16.720917 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.938838827328311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7053 % Double Excitation Contribution : 4.2947 % ||T1||/||T2|| : 4.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687264 | | 3 2 | 1 1 | 9 | | 0.687264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060829 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052298 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052298 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9408 % Double Excitation Contribution : 4.0592 % ||T1||/||T2|| : 4.8616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.683782 | | 3 2 | 1 1 | 9 | | 0.683782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049363 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049363 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049363 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040295 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611973 16.652636 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 -458.941348117126267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7053 % Double Excitation Contribution : 4.2947 % ||T1||/||T2|| : 4.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687264 | | 3 2 | 1 1 | 9 | | 0.687264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060829 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052298 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052298 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041447 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.645748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5945601990 16.1788060107 2 0.6159474174 16.7607818275 3 0.6455437616 17.5661393221 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.958761047104986 @@ 4 2 -458.937373828713589 @@ 4 3 -458.907777484464873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0170 % Double Excitation Contribution (+/-): 0.1665 % / 0.8165 % ||T1||/||T2|| : 10.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688759 | | 3 2 | 1 1 | 9 | | 0.688759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022961 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7423 % Double Excitation Contribution (+/-): 0.1875 % / 1.0702 % ||T1||/||T2|| : 8.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.695989 | | 3 2 | 1 1 | 9 | | 0.695989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029029 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2237 % Double Excitation Contribution (+/-): 0.1180 % / 0.6583 % ||T1||/||T2|| : 11.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.687691 | | 3 2 | 2 1 | 10 | | 0.687691 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005039 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005039 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005519 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005519 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006787 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007128 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004043 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.005048 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005218 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003565 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004269 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016675 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004803 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003753 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003558 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004662 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014385 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008893 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004269 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016675 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004662 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014385 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004803 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008893 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006787 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004043 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.005048 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007128 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005218 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003565 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003753 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003558 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004823 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.006263 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.003642 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008547 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005476 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.006263 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004993 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.003642 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007357 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008547 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004061 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.006453 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004589 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005785 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004106 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003907 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004062 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003841 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005290 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003595 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003595 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.006453 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005785 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004062 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003841 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004823 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003833 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005290 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005647 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004660 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006104 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011641 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006835 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003895 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006136 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005846 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008821 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003974 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005481 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004103 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007996 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013244 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005741 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003611 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005580 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004049 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005481 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007996 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004653 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006415 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005720 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.004286 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004861 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012437 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003878 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005479 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005842 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003965 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009232 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003533 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004651 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003619 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005189 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006236 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004513 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004414 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003974 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005647 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004660 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004653 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006104 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011641 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006835 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005479 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006136 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005741 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003533 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004651 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003619 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005189 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005846 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006236 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005580 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003895 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004103 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003611 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004049 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006415 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005720 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.004286 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004861 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012437 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.003878 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003965 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009232 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013244 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005842 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008821 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004513 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.003524 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= 0.645544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594560 16.178807 2 0.615947 16.760782 3 0.645544 17.566141 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.907777411687789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0170 % Double Excitation Contribution (+/-): 0.1665 % / 0.8165 % ||T1||/||T2|| : 10.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688759 | | 3 2 | 1 1 | 9 | | 0.688759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022961 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7423 % Double Excitation Contribution (+/-): 0.1875 % / 1.0702 % ||T1||/||T2|| : 8.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.695989 | | 3 2 | 1 1 | 9 | | 0.695989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029029 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2237 % Double Excitation Contribution (+/-): 0.1180 % / 0.6583 % ||T1||/||T2|| : 11.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.687691 | | 3 2 | 2 1 | 10 | | 0.687691 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005039 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005039 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005519 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005519 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006787 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007128 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004043 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.005048 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005218 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003565 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004269 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016675 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004803 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003753 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003558 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004662 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.014385 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008893 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004269 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016675 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004662 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.014385 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004803 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008893 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006787 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004043 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.005048 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007128 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005218 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003565 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003753 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003558 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004823 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.006263 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.003642 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008547 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005476 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.006263 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004993 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.003642 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007357 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008547 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004061 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.006453 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.004589 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.005785 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004106 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.003907 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004062 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003841 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005290 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003595 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003595 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.006453 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.005785 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004062 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003841 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004823 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003833 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005290 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005647 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.004660 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006104 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011641 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006835 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003895 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006136 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005846 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008821 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003974 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005481 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004103 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.007996 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.013244 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005741 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005811 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003611 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005580 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004049 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005481 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.007996 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004653 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006415 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005720 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.004286 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004861 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.012437 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003878 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005479 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005842 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003965 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009232 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003533 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004651 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003619 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.005189 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006236 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004513 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004414 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003974 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005647 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.004660 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004653 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006104 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011641 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006835 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005479 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006136 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005741 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005811 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003533 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004651 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003619 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.005189 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005846 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006236 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005580 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003895 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004103 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003611 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004049 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006415 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005720 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.004286 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004861 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.012437 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.003878 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003965 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009232 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.013244 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005842 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008821 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004513 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.003524 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= 0.615947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594563 16.178887 2 0.615979 16.761633 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.937342555078828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0170 % Double Excitation Contribution (+/-): 0.1665 % / 0.8165 % ||T1||/||T2|| : 10.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688759 | | 3 2 | 1 1 | 9 | | 0.688759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022961 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7442 % Double Excitation Contribution (+/-): 0.1872 % / 1.0685 % ||T1||/||T2|| : 8.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.695997 | | 3 2 | 1 1 | 9 | | 0.695997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029007 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022412 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594605 16.180016 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.958716564236397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0191 % Double Excitation Contribution (+/-): 0.1661 % / 0.8148 % ||T1||/||T2|| : 10.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688769 | | 3 2 | 1 1 | 9 | | 0.688769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022923 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019808 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.3212239997 Total MP2 energy: -459.5260830245 Total CC2 energy: -459.5265512938 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5876720 | 15.99137 | 128979.093 | 96.03 | | ^1A1 | 2 | 0.6187510 | 16.83707 | 135800.139 | 98.03 | | ^1A1 | 3 | 0.6649999 | 18.09557 | 145950.600 | 97.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5612352 | 15.27199 | 123176.897 | 99.42 | | ^3A1 | 2 | 0.5823420 | 15.84633 | 127809.302 | 99.05 | | ^3A1 | 3 | 0.5990001 | 16.29962 | 131465.317 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3954304 | 10.76021 | 86786.944 | 97.30 | | ^1B1 | 2 | 0.5051804 | 13.74666 | 110874.279 | 97.77 | | ^1B1 | 3 | 0.6122894 | 16.66124 | 134381.979 | 97.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3843421 | 10.45848 | 84353.341 | 99.20 | | ^3B1 | 2 | 0.4625305 | 12.58610 | 101513.721 | 99.47 | | ^3B1 | 3 | 0.5932057 | 16.14195 | 130193.591 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3954304 | 10.76021 | 86786.944 | 97.30 | | ^1B2 | 2 | 0.5051804 | 13.74666 | 110874.279 | 97.77 | | ^1B2 | 3 | 0.6122894 | 16.66124 | 134381.979 | 97.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3843421 | 10.45848 | 84353.341 | 99.20 | | ^3B2 | 2 | 0.4625305 | 12.58610 | 101513.721 | 99.47 | | ^3B2 | 3 | 0.5932057 | 16.14195 | 130193.591 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6187508 | 16.83707 | 135800.113 | 97.61 | | ^1A2 | 2 | 0.6213308 | 16.90727 | 136366.357 | 97.73 | | ^1A2 | 3 | 0.6835557 | 18.60050 | 150023.141 | 97.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5990011 | 16.29965 | 131465.538 | 99.39 | | ^3A2 | 2 | 0.6231576 | 16.95698 | 136767.275 | 99.29 | | ^3A2 | 3 | 0.6497436 | 17.68042 | 142602.241 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.9388792987 2 ^1A1 -458.9078003276 3 ^1A1 -458.8615514243 1 ^3A1 -458.9653160524 2 ^3A1 -458.9442092617 3 ^3A1 -458.9275512285 1 ^1B1 -459.1311208780 2 ^1B1 -459.0213709010 3 ^1B1 -458.9142619410 1 ^3B1 -459.1422091906 2 ^3B1 -459.0640207445 3 ^3B1 -458.9333456391 1 ^1B2 -459.1311208780 2 ^1B2 -459.0213709010 3 ^1B2 -458.9142619410 1 ^3B2 -459.1422091906 2 ^3B2 -459.0640207445 3 ^3B2 -458.9333456391 1 ^1A2 -458.9078004466 2 ^1A2 -458.9052204497 3 ^1A2 -458.8429955615 1 ^3A2 -458.9275502249 2 ^3A2 -458.9033937328 3 ^3A2 -458.8768076688 Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5265512938 Total CCSD energy: -459.5461397439 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5795661 | 15.77079 | 127200.045 | 94.02 | | ^1A1 | 2 | 0.6138302 | 16.70317 | 134720.155 | 96.92 | | ^1A1 | 3 | 0.6571688 | 17.88247 | 144231.879 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5583526 | 15.19355 | 122544.222 | 99.08 | | ^3A1 | 2 | 0.5764481 | 15.68595 | 126515.737 | 98.74 | | ^3A1 | 3 | 0.5959645 | 16.21702 | 130799.096 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3935363 | 10.70867 | 86371.228 | 96.45 | | ^1B1 | 2 | 0.5009623 | 13.63188 | 109948.520 | 96.60 | | ^1B1 | 3 | 0.6067774 | 16.51125 | 133172.238 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3826412 | 10.41220 | 83980.034 | 99.01 | | ^3B1 | 2 | 0.4598351 | 12.51275 | 100922.147 | 99.25 | | ^3B1 | 3 | 0.5890159 | 16.02794 | 129274.040 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3935363 | 10.70867 | 86371.228 | 96.45 | | ^1B2 | 2 | 0.5009623 | 13.63188 | 109948.520 | 96.60 | | ^1B2 | 3 | 0.6067774 | 16.51125 | 133172.238 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3826412 | 10.41220 | 83980.034 | 99.01 | | ^3B2 | 2 | 0.4598351 | 12.51275 | 100922.147 | 99.25 | | ^3B2 | 3 | 0.5890159 | 16.02794 | 129274.040 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6138302 | 16.70317 | 134720.153 | 96.26 | | ^1A2 | 2 | 0.6161906 | 16.76740 | 135238.212 | 96.45 | | ^1A2 | 3 | 0.6760458 | 18.39614 | 148374.908 | 96.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5959650 | 16.21703 | 130799.206 | 99.15 | | ^3A2 | 2 | 0.6174624 | 16.80201 | 135517.339 | 98.92 | | ^3A2 | 3 | 0.6457478 | 17.57169 | 141725.255 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.9665736891 2 ^1A1 -458.9323095472 3 ^1A1 -458.8889709450 1 ^3A1 -458.9877871805 2 ^3A1 -458.9696916257 3 ^3A1 -458.9501752065 1 ^1B1 -459.1526034693 2 ^1B1 -459.0451774214 3 ^1B1 -458.9393623755 1 ^3B1 -459.1634985489 2 ^3B1 -459.0863046035 3 ^3B1 -458.9571238709 1 ^1B2 -459.1526034693 2 ^1B2 -459.0451774214 3 ^1B2 -458.9393623755 1 ^3B2 -459.1634985489 2 ^3B2 -459.0863046035 3 ^3B2 -458.9571238709 1 ^1A2 -458.9323095582 2 ^1A2 -458.9299491059 3 ^1A2 -458.8700939152 1 ^3A2 -458.9501747054 2 ^3A2 -458.9286773090 3 ^3A2 -458.9003919622 Total SCF energy: -459.3212239997 Total RSTAR energy: -459.5461397439 Total CC3 energy: -459.5533212461 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5767461 | 15.69406 | 126581.133 | 92.66 | | ^1A1 | 2 | 0.6119746 | 16.65268 | 134312.892 | 96.48 | | ^1A1 | 3 | 0.6549437 | 17.82192 | 143743.516 | 94.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5571738 | 15.16147 | 122285.520 | 98.85 | | ^3A1 | 2 | 0.5749369 | 15.64483 | 126184.054 | 98.51 | | ^3A1 | 3 | 0.5946036 | 16.17999 | 130500.407 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3916407 | 10.65709 | 85955.195 | 95.88 | | ^1B1 | 2 | 0.4994982 | 13.59204 | 109627.185 | 96.22 | | ^1B1 | 3 | 0.6048274 | 16.45819 | 132744.271 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3811373 | 10.37127 | 83649.965 | 98.84 | | ^3B1 | 2 | 0.4591781 | 12.49487 | 100777.946 | 99.16 | | ^3B1 | 3 | 0.5875622 | 15.98838 | 128954.986 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3916407 | 10.65709 | 85955.195 | 95.88 | | ^1B2 | 2 | 0.4994982 | 13.59204 | 109627.185 | 96.22 | | ^1B2 | 3 | 0.6048274 | 16.45819 | 132744.271 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3811373 | 10.37127 | 83649.965 | 98.84 | | ^3B2 | 2 | 0.4591781 | 12.49487 | 100777.946 | 99.16 | | ^3B2 | 3 | 0.5875622 | 15.98838 | 128954.986 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6119731 | 16.65264 | 134312.576 | 95.71 | | ^1A2 | 2 | 0.6144824 | 16.72092 | 134863.301 | 95.94 | | ^1A2 | 3 | 0.6753501 | 18.37721 | 148222.207 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5946047 | 16.18002 | 130500.642 | 99.02 | | ^3A2 | 2 | 0.6159787 | 16.76163 | 135191.695 | 98.74 | | ^3A2 | 3 | 0.6455438 | 17.56614 | 141680.494 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.9765751599 2 ^1A1 -458.9413466755 3 ^1A1 -458.8983775886 1 ^3A1 -458.9961474156 2 ^3A1 -458.9783843877 3 ^3A1 -458.9587176359 1 ^1B1 -459.1616805584 2 ^1B1 -459.0538230334 3 ^1B1 -458.9484938380 1 ^3B1 -459.1721839591 2 ^3B1 -459.0941431335 3 ^3B1 -458.9657590904 1 ^1B2 -459.1616805584 2 ^1B2 -459.0538230334 3 ^1B2 -458.9484938380 1 ^3B2 -459.1721839591 2 ^3B2 -459.0941431335 3 ^3B2 -458.9657590904 1 ^1A2 -458.9413481171 2 ^1A2 -458.9388388273 3 ^1A2 -458.8779711711 1 ^3A2 -458.9587165642 2 ^3A2 -458.9373425551 3 ^3A2 -458.9077774117 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 801.626 220.923 Date and time (Linux) : Thu Jan 16 08:30:10 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 22 seconds Total wall time used in DALTON: 3 minutes 41 seconds Date and time (Linux) : Thu Jan 16 08:30:10 2020 Host name : nazare094.cluster