************************************************************************ *************** 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 08:34:32 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.05882790 Isotope 1 1 : 0.00000000 0.00000000 -2.04117210 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0411720977 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.209724 0.000000 1.000000 0.000000 IC 1.209724 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 417763.88 MHz ( 13.935103 cm-1) @ Nuclear repulsion energy : 8.095238095238 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.04109776 -2.64620638 -8.82679437 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 0.26 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884441 -10.692136 -8.073468 -2.533706 -0.692173 -0.270325 -0.222224 -0.090080 -0.017594 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 08:34:33 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.957341318 1.55D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002888 @ MULPOP H 0.19; Cl -0.19; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.077417581 3.17D-01 -1.20D-01 5 2 2 0 Virial theorem: -V/T = 1.998489 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.085000126 8.50D-02 -7.58D-03 5 2 2 0 Virial theorem: -V/T = 1.999509 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.085771447 2.04D-02 -7.71D-04 5 2 2 0 Virial theorem: -V/T = 1.999263 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.085840623 3.02D-03 -6.92D-05 5 2 2 0 Virial theorem: -V/T = 1.999279 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 6 -460.085842078 5.86D-04 -1.46D-06 5 2 2 0 Virial theorem: -V/T = 1.999281 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 7 -460.085842129 1.68D-04 -5.06D-08 5 2 2 0 Virial theorem: -V/T = 1.999282 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 8 -460.085842133 4.05D-05 -4.52D-09 5 2 2 0 Virial theorem: -V/T = 1.999282 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 9 -460.085842134 2.90D-06 -2.12D-10 5 2 2 0 Virial theorem: -V/T = 1.999282 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 10 -460.085842134 4.46D-07 -4.55D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.085842133678 4.46D-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 -104.83878851 -10.56894323 -8.03695426 -1.15398795 -0.65776533 0.14393218 0.31610815 0.38852712 0.58670124 0.65438809 0.96585806 1.43886075 1.61893272 1.67903732 2.22810463 2.23371968 2.33084492 2.38850494 3.40810854 3.70458257 4.15600959 4.54853171 5.12861326 5.38032417 7.07024846 2 B1 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518 1.73117633 2.17633061 2.40367814 2.67657263 3.99847379 4.36162381 4.71405493 3 B2 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518 1.73117633 2.17633061 2.40367814 2.67657263 3.99847379 4.36162381 4.71405493 4 A2 0.65438809 2.23371968 2.33084492 3.70458257 E(LUMO) : 0.14393218 au (symmetry 1) - E(HOMO) : -0.48029750 au (symmetry 3) ------------------------------------------ gap : 0.62422968 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.116 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.085842133678 @ Nuclear repulsion: 8.095238095238 @ Electronic energy: -468.181080228916 @ Final gradient norm: 0.000000445775 Date and time (Linux) : Thu Jan 16 08:34:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0014 -0.0024 0.5135 -0.6772 -0.3113 0.0188 2 H :s 0.0000 0.0017 0.0021 -0.1467 0.0776 0.0813 -1.7242 3 H :s 0.0000 0.0000 0.0007 -0.1840 0.2092 -2.3560 0.1725 4 H :pz 0.0000 0.0001 -0.0001 0.0163 -0.0141 0.0031 -0.0191 5 H :pz 0.0000 0.0006 0.0003 0.0149 -0.0141 -0.1978 -0.0444 6 H :dxx -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676 7 H :dyy -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676 8 H :dzz 0.0000 0.0002 -0.0000 0.0033 0.0001 -0.0392 0.0575 9 Cl :s 1.0000 0.0007 0.0001 -0.0025 0.0003 -0.0149 -0.0074 10 Cl :s -0.0002 -0.9949 0.0045 -0.0255 0.0092 -0.0861 -0.0386 11 Cl :s -0.0005 0.0098 -0.0023 0.8562 0.3587 0.1058 0.0227 12 Cl :s 0.0000 -0.0054 -0.0012 0.0078 -0.0115 -0.2163 -0.1436 13 Cl :s 0.0002 0.0033 0.0012 -0.0411 0.1852 2.5732 1.3529 14 Cl :pz -0.0000 0.0049 1.0064 0.0259 -0.0462 0.1135 0.2319 15 Cl :pz 0.0001 0.0037 0.0251 -0.0985 0.6730 0.1092 0.7279 16 Cl :pz -0.0000 -0.0004 -0.0086 -0.0222 0.0476 -0.2018 -0.3495 17 Cl :pz -0.0000 -0.0016 -0.0113 0.0237 -0.0634 -1.1760 -1.6112 18 Cl :dxx 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199 19 Cl :dyy 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199 20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0178 -0.0310 -0.0248 -0.1015 21 Cl :dxx 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789 22 Cl :dyy 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789 23 Cl :dzz 0.0000 -0.0021 -0.0003 0.0110 -0.0308 -0.1094 -0.1615 24 Cl :fxxz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511 25 Cl :fyyz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511 26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0032 0.0070 -0.0431 -0.0472 Orbital 8 9 10 11 12 13 14 1 H :s 0.0572 0.2098 -0.0000 0.9024 0.8483 4.3764 -2.3661 2 H :s 0.0162 -0.9789 -0.0000 -2.9712 3.2816 -1.2657 5.9097 3 H :s 0.8092 -3.0857 -0.0000 -0.1184 -0.7539 -0.2716 2.0123 4 H :pz 0.0079 -0.0678 -0.0000 -0.0687 0.0084 -0.0171 -0.0279 5 H :pz -0.1032 -0.9705 -0.0000 0.3719 1.9863 1.7678 2.5918 6 H :dxx -0.0074 0.0054 -0.0024 0.0857 0.0338 0.2599 -0.2014 7 H :dyy -0.0074 0.0054 0.0024 0.0857 0.0338 0.2599 -0.2014 8 H :dzz -0.0098 -0.0952 -0.0000 0.0769 0.1227 0.3031 -0.0423 9 Cl :s 0.0327 -0.0341 0.0000 -0.0067 0.0882 -0.1166 -0.1584 10 Cl :s 0.1328 -0.1864 0.0000 -0.0121 0.9228 -0.9303 -1.1845 11 Cl :s 0.4580 -0.6509 0.0000 0.0797 2.9134 -2.4916 -2.8568 12 Cl :s 1.3725 -1.2364 -0.0000 -0.4357 -2.7639 0.8502 0.7645 13 Cl :s -6.4687 8.3122 -0.0000 2.3779 5.3928 -3.2306 -3.6619 14 Cl :pz 0.5377 0.5407 -0.0000 0.0370 1.0529 1.7527 -1.2099 15 Cl :pz 2.2800 2.4330 -0.0000 0.0042 4.0872 6.2280 -3.4153 16 Cl :pz -0.7632 -0.8833 0.0000 -0.0743 -1.0621 -2.2688 2.4558 17 Cl :pz -1.1498 -3.4249 -0.0000 -1.0376 -1.1149 -1.6532 3.0537 18 Cl :dxx 0.2048 -0.1864 -0.0814 -0.1176 -0.4980 0.1096 0.1774 19 Cl :dyy 0.2048 -0.1864 0.0814 -0.1176 -0.4980 0.1096 0.1774 20 Cl :dzz 0.2363 -0.0993 -0.0000 0.0332 -0.4590 0.2242 -0.0010 21 Cl :dxx 0.9927 -1.0829 -0.4466 -0.6183 -1.7988 0.9331 0.7211 22 Cl :dyy 0.9927 -1.0829 0.4466 -0.6183 -1.7988 0.9331 0.7211 23 Cl :dzz 1.1092 -0.4827 -0.0000 0.3423 -3.0375 -0.3891 -0.0744 24 Cl :fxxz -0.0874 -0.1029 0.0047 -0.0141 -0.0080 -0.1259 0.3508 25 Cl :fyyz -0.0874 -0.1029 -0.0047 -0.0141 -0.0080 -0.1259 0.3508 26 Cl :fzzz -0.0904 -0.1801 -0.0000 -0.0309 0.0605 -0.1801 0.5095 Orbital 15 1 H :s -4.2333 2 H :s 12.0276 3 H :s 0.7120 4 H :pz -0.1469 5 H :pz 4.1944 6 H :dxx -0.2623 7 H :dyy -0.2623 8 H :dzz -0.3182 9 Cl :s -0.1620 10 Cl :s -1.0765 11 Cl :s -2.1890 12 Cl :s -1.6010 13 Cl :s 3.1965 14 Cl :pz 6.6304 15 Cl :pz 22.1247 16 Cl :pz -9.2134 17 Cl :pz -7.9810 18 Cl :dxx -0.0821 19 Cl :dyy -0.0821 20 Cl :dzz -0.3275 21 Cl :dxx -0.8830 22 Cl :dyy -0.8830 23 Cl :dzz -2.6311 24 Cl :fxxz -0.7430 25 Cl :fyyz -0.7430 26 Cl :fzzz -0.8293 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572 2 H :px -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072 3 H :dxz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374 4 Cl :px 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261 5 Cl :px 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501 6 Cl :px -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518 7 Cl :px -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451 8 Cl :dxz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027 9 Cl :dxz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365 10 Cl :fxxx -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 11 Cl :fxyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 12 Cl :fxzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1457 -1.2264 -0.2012 0.4575 2 H :px 0.0000 -0.9945 0.9466 0.3980 0.8701 3 H :dxz 0.0000 -0.0655 0.3725 0.2809 1.4407 4 Cl :px 0.0000 0.4309 0.5125 -2.9595 0.3214 5 Cl :px 0.0000 1.3787 2.1578 -12.2064 1.4553 6 Cl :px -0.0000 -0.6429 -0.6908 3.7264 -0.4356 7 Cl :px -0.0000 -0.3178 -1.0653 4.8572 -0.7063 8 Cl :dxz -0.0000 0.5185 -0.0452 0.0411 0.4526 9 Cl :dxz 0.0000 -0.9076 0.2675 0.2088 0.7088 10 Cl :fxxx -0.2041 -0.2185 -0.2341 1.0488 -0.0992 11 Cl :fxyy 0.6124 -0.2185 -0.2341 1.0488 -0.0992 12 Cl :fxzz -0.0000 0.6272 -0.1090 0.9351 -0.8523 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572 2 H :py -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072 3 H :dyz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374 4 Cl :py 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261 5 Cl :py 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501 6 Cl :py -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518 7 Cl :py -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451 8 Cl :dyz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027 9 Cl :dyz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365 10 Cl :fxxy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 11 Cl :fyyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 12 Cl :fyzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1457 -1.2264 -0.2012 0.4575 2 H :py -0.0000 -0.9945 0.9466 0.3980 0.8701 3 H :dyz -0.0000 -0.0655 0.3725 0.2809 1.4407 4 Cl :py 0.0000 0.4309 0.5125 -2.9595 0.3214 5 Cl :py 0.0000 1.3787 2.1578 -12.2064 1.4553 6 Cl :py -0.0000 -0.6429 -0.6908 3.7264 -0.4356 7 Cl :py -0.0000 -0.3178 -1.0653 4.8572 -0.7063 8 Cl :dyz 0.0000 0.5185 -0.0452 0.0411 0.4526 9 Cl :dyz -0.0000 -0.9076 0.2675 0.2088 0.7088 10 Cl :fxxy 0.6124 -0.2185 -0.2341 1.0488 -0.0992 11 Cl :fyyy -0.2041 -0.2185 -0.2341 1.0488 -0.0992 12 Cl :fyzz -0.0000 0.6272 -0.1090 0.9351 -0.8523 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0048 -0.0232 -0.1989 1.0524 2 Cl :dxy 0.1628 -1.2342 0.0733 0.0098 3 Cl :dxy 0.8932 0.8726 -0.0030 -0.2052 4 Cl :fxyz -0.0093 0.0513 0.9200 0.5075 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 08:34:33 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8388 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5689 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0370 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0334 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0334 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2890196143094386 Iter. 1: Coupled cluster CC2 energy : -460.2890010244312293 Iter. 2: Coupled cluster CC2 energy : -460.2894808732750107 Iter. 3: Coupled cluster CC2 energy : -460.2895264482318680 Iter. 4: Coupled cluster CC2 energy : -460.2895213347026697 Iter. 5: Coupled cluster CC2 energy : -460.2895212149373947 Iter. 6: Coupled cluster CC2 energy : -460.2895213171435103 Iter. 7: Coupled cluster CC2 energy : -460.2895212954246063 Iter. 8: Coupled cluster CC2 energy : -460.2895212975250274 CC2 energy converged to within 0.10D-07 is -460.289521297525 Final 2-norm of the CC vector function: 4.44430089D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0858421337 Total MP2 energy: -460.2890196143 Total CC2 energy: -460.2895212975 +--------------------------------------------+ ! 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 0.5241712454 14.2634251492 2 0.6141036146 16.7106094013 3 0.6452925599 17.5593037743 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.765350052167491 @@ 1 2 -459.675417682934494 @@ 1 3 -459.644228737658921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8016 % Double Excitation Contribution : 3.1984 % ||T1||/||T2|| : 5.5014 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 | | 0.953104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.040480 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.037981 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.056549 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042650 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048206 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042650 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9077 % Double Excitation Contribution : 2.0923 % ||T1||/||T2|| : 6.8406 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 | | -0.698186 | | 3 3 | 1 1 | 53 | | 0.698186 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042179 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution : 2.8230 % ||T1||/||T2|| : 5.8671 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 | | -0.816327 | | 2 2 | 2 1 | 44 | | 0.337583 | | 3 3 | 2 1 | 54 | | 0.337583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.042024 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.039628 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.039628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 -------------------------- 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 0.4677311789 12.7276128156 2 0.5646806762 15.3657428351 3 0.5802145034 15.7884397771 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.821790118639456 @@ 1 2 -459.724840621358965 @@ 1 3 -459.709306794093152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.2060 % / 0.5450 % ||T1||/||T2|| : 11.4965 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 | | 0.861712 | | 1 1 | 2 2 | 23 | | 0.401333 | | 1 1 | 4 2 | 25 | | -0.243292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.018856 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018287 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.018543 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018287 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.018543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5336 % Double Excitation Contribution (+/-): 0.1877 % / 0.2787 % ||T1||/||T2|| : 14.6078 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 | | 0.686327 | | 3 3 | 1 1 | 53 | | 0.686327 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3769 % Double Excitation Contribution (+/-): 0.1731 % / 0.4500 % ||T1||/||T2|| : 12.6284 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 | | 0.334289 | | 1 1 | 2 2 | 23 | | -0.458269 | | 2 2 | 2 1 | 44 | | -0.552323 | | 3 3 | 2 1 | 54 | | -0.552323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005439 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008839 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.005599 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005996 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004433 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.006924 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006628 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003918 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.005622 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.003478 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004674 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005436 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.003630 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.008797 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006032 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.009752 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004319 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005678 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.003645 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004989 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004627 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.004058 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007562 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.013576 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.003736 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004059 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004570 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009668 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012680 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006689 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004305 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.008961 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005470 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.004059 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005247 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.007471 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003360 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004054 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004735 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.003333 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003373 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004157 | | 2 1 2 1 | 2 4 1 2 | 44 25 | (-) 971 | 0.003171 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003894 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.003718 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.003842 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | 0.003991 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006127 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004989 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004627 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.004058 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007562 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.013576 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.003736 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004059 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004570 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009668 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012680 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006689 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004305 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.008961 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005470 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.004059 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005247 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.007471 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003360 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004054 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004735 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.003333 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003373 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004157 | | 3 1 3 1 | 2 4 1 2 | 54 25 | (-) 1456 | 0.003171 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003894 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.003718 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.003842 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | 0.003991 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006127 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.007918 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.005618 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | 0.003280 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.005618 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.004538 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005667 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003601 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005667 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | 0.003280 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003601 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.007918 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.003265 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004421 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.003211 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.004473 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003412 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.007266 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.011356 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.003709 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.003441 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.005962 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003672 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004570 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.011356 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.003842 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.003709 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.005962 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.003390 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.003484 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003390 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.003484 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.007976 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.007976 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.003265 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004421 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.003211 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.004473 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003412 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004570 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.011356 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.003842 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.003709 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.005962 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.007266 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.011356 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.003709 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.003441 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.005962 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003672 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003390 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.003484 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.003390 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.003484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003158 ******************************************************************************* -------------------------- 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 0.3511374124 9.5549350381 2 0.4769951729 12.9796989159 3 0.5725245500 15.5791854992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.938383885169401 @@ 2 2 -459.812526124630494 @@ 2 3 -459.716996747544329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0747 % Double Excitation Contribution : 2.9253 % ||T1||/||T2|| : 5.7606 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 | | 0.949434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.036899 | | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.038128 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.035035 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.059420 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.048472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution : 2.6111 % ||T1||/||T2|| : 6.1072 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 | | -0.204269 | | 1 2 | 2 1 | 22 | | 0.919941 | | 1 2 | 3 1 | 23 | | -0.242225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.034575 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.051656 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.034664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1949 % Double Excitation Contribution : 2.8051 % ||T1||/||T2|| : 5.8863 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 | | 0.253042 | | 1 2 | 3 1 | 23 | | 0.946804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.066760 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.046271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033497 ******************************************************************************* -------------------------- 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 0.3304529452 8.9920820552 2 0.4447495200 12.1022500664 3 0.5571763750 15.1615404132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.959068352323982 @@ 2 2 -459.844771777508015 @@ 2 3 -459.732344922512311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1715 % Double Excitation Contribution (+/-): 0.2170 % / 0.6116 % ||T1||/||T2|| : 10.9407 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 | | 0.920385 | | 1 2 | 2 1 | 22 | | 0.304760 | | 1 2 | 4 1 | 24 | | -0.209658 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027777 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.019813 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.022169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2869 % Double Excitation Contribution (+/-): 0.1867 % / 0.5264 % ||T1||/||T2|| : 11.7994 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 | | -0.314007 | | 1 2 | 2 1 | 22 | | 0.879005 | | 1 2 | 3 1 | 23 | | -0.311121 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2042 % Double Excitation Contribution (+/-): 0.2063 % / 0.5895 % ||T1||/||T2|| : 11.1651 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 | | 0.312811 | | 1 2 | 3 1 | 23 | | 0.935844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.023576 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.022719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017842 ******************************************************************************* -------------------------- 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 0.3511374124 9.5549350381 2 0.4769951729 12.9796989159 3 0.5725245500 15.5791854992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.938383885169401 @@ 3 2 -459.812526124630494 @@ 3 3 -459.716996747544329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0747 % Double Excitation Contribution : 2.9253 % ||T1||/||T2|| : 5.7606 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 | | 0.949434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.035035 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.048472 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.059420 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.036899 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.038128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution : 2.6111 % ||T1||/||T2|| : 6.1072 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 | | -0.204269 | | 1 3 | 2 1 | 26 | | 0.919941 | | 1 3 | 3 1 | 27 | | -0.242225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.034575 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.034664 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.051656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1949 % Double Excitation Contribution : 2.8051 % ||T1||/||T2|| : 5.8863 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 | | 0.253042 | | 1 3 | 3 1 | 27 | | 0.946804 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.046271 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.066760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033497 ******************************************************************************* -------------------------- 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 0.3304529452 8.9920820552 2 0.4447495200 12.1022500664 3 0.5571763750 15.1615404132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.959068352323982 @@ 3 2 -459.844771777508015 @@ 3 3 -459.732344922512311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1715 % Double Excitation Contribution (+/-): 0.2170 % / 0.6116 % ||T1||/||T2|| : 10.9407 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 | | 0.920385 | | 1 3 | 2 1 | 26 | | 0.304760 | | 1 3 | 4 1 | 28 | | -0.209658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.022169 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027777 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.019813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2869 % Double Excitation Contribution (+/-): 0.1867 % / 0.5264 % ||T1||/||T2|| : 11.7994 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 | | -0.314007 | | 1 3 | 2 1 | 26 | | 0.879005 | | 1 3 | 3 1 | 27 | | -0.311121 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2042 % Double Excitation Contribution (+/-): 0.2063 % / 0.5895 % ||T1||/||T2|| : 11.1651 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 | | 0.312811 | | 1 3 | 3 1 | 27 | | 0.935844 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.022719 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.023576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017842 ******************************************************************************* -------------------------- 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 0.6141038008 16.7106144684 2 0.6169312908 16.7875543850 3 0.6525828650 17.7576830683 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.675417496723185 @@ 4 2 -459.672590006728853 @@ 4 3 -459.636938432526449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4932 % Double Excitation Contribution : 2.5068 % ||T1||/||T2|| : 6.2363 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 | | 0.696713 | | 3 2 | 1 1 | 9 | | 0.696701 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044969 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039206 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039206 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution : 2.3816 % ||T1||/||T2|| : 6.4022 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 | | 0.696824 | | 3 2 | 1 1 | 9 | | -0.696822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036830 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036830 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036830 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8176 % Double Excitation Contribution : 2.1824 % ||T1||/||T2|| : 6.6948 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 | | 0.697208 | | 3 2 | 2 1 | 10 | | -0.697220 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.030270 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.030270 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.030269 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.030268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029546 ******************************************************************************* -------------------------- 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 0.5944348779 16.1753958492 2 0.6186661405 16.8347620476 3 0.6220993957 16.9281856718 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.695086419665529 @@ 4 2 -459.670855156998925 @@ 4 3 -459.667421901873865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3494 % Double Excitation Contribution (+/-): 0.1649 % / 0.4857 % ||T1||/||T2|| : 12.3575 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 | | 0.701171 | | 3 2 | 1 1 | 9 | | 0.701171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016990 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2460 % Double Excitation Contribution (+/-): 0.1655 % / 0.5885 % ||T1||/||T2|| : 11.4731 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 | | 0.702584 | | 3 2 | 1 1 | 9 | | -0.702583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021524 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4812 % Double Excitation Contribution (+/-): 0.1216 % / 0.3972 % ||T1||/||T2|| : 13.8479 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 | | 0.698670 | | 3 2 | 2 1 | 10 | | 0.698667 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004217 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004218 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005542 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005541 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005275 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007612 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005252 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014028 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003284 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.004357 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003375 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.004204 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.002983 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | 0.003443 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003617 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.005638 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.007046 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005252 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014028 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003617 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.005638 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003285 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.007046 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005276 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007612 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.004357 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003376 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.004204 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.002983 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.003443 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.003010 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.003519 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.004261 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.004143 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.002913 | | 4 1 2 2 | 2 16 1 1 | 22 36 | (+) 1597 | 0.004832 | | 1 1 3 2 | 8 1 1 1 | 32 21 | (-) 932 | -0.004740 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003387 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004587 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003387 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.003518 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.004142 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.002914 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.005539 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.003065 | | 1 1 3 2 | 8 9 1 1 | 32 29 | (-) 1292 | -0.003540 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004587 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.005045 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.005539 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.003420 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.003065 | | 1 1 3 2 | 1 16 1 1 | 25 36 | (-) 1600 | 0.003540 | | 1 1 3 2 | 2 16 1 1 | 26 36 | (+) 1601 | -0.003143 | | 1 1 3 2 | 18 16 1 1 | 42 36 | (-) 1617 | -0.004740 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003067 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.004427 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006434 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008288 | | 4 1 1 1 | 3 1 1 2 | 3 22 | (+) 2616 | -0.003153 | | 4 1 1 1 | 3 1 1 2 | 3 22 | (-) 2616 | -0.004432 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003797 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006092 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.003330 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007316 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003367 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005197 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.003990 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.009468 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003782 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003281 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004138 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004463 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003243 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003054 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.003990 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002890 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.003722 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.005558 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.004476 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006704 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004687 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.003236 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004759 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.003570 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004100 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003214 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.002913 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.004163 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.004196 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.003913 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005442 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005925 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.003568 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.005690 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005175 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007020 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003529 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004432 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005745 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003730 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004102 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003067 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.003723 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.005558 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.004427 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006434 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008288 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003214 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.002913 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.004163 | | 4 2 1 2 | 3 2 2 1 | 7 44 | (+) 3236 | 0.003153 | | 4 2 1 2 | 3 2 2 1 | 7 44 | (-) 3236 | 0.004432 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003282 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004138 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.003569 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.005690 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005175 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007020 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003529 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004432 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003797 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006092 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005746 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002890 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004463 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005196 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.004196 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.003913 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003243 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003367 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.004474 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006703 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004687 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.003236 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004760 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.003571 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004100 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005925 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.009467 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003782 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.003330 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005443 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007316 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003055 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003730 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002881 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2895212975250274 Iter. 1: Coupled cluster CCSD energy : -460.3046822071545421 Iter. 2: Coupled cluster CCSD energy : -460.3087444731240225 Iter. 3: Coupled cluster CCSD energy : -460.3087407025519724 Iter. 4: Coupled cluster CCSD energy : -460.3087390806251733 Iter. 5: Coupled cluster CCSD energy : -460.3087383112018074 Iter. 6: Coupled cluster CCSD energy : -460.3087386988202638 Iter. 7: Coupled cluster CCSD energy : -460.3087389905254554 Iter. 8: Coupled cluster CCSD energy : -460.3087389505786859 Iter. 9: Coupled cluster CCSD energy : -460.3087389476495446 CCSD energy converged to within 0.10D-07 is -460.308738947650 Final 2-norm of the CC vector function: 4.08372783D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0858421337 Total RSTAR energy: -460.2895212975 Total CCSD energy: -460.3087389476 +--------------------------------------------+ ! 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 0.5194646941 14.1353533749 2 0.6088112780 16.5665975977 3 0.6378664757 17.3572297440 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.789274253539929 @@ 1 2 -459.699927669625765 @@ 1 3 -459.670872471982364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3589 % Double Excitation Contribution : 4.6411 % ||T1||/||T2|| : 4.5328 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 | | 0.943881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.045211 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064832 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.045533 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048399 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.045533 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7071 % Double Excitation Contribution : 3.2929 % ||T1||/||T2|| : 5.4192 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 | | -0.693712 | | 3 3 | 1 1 | 53 | | 0.693712 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052678 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3892 % Double Excitation Contribution : 4.6108 % ||T1||/||T2|| : 4.5484 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 | | -0.806790 | | 2 2 | 2 1 | 44 | | 0.331774 | | 3 3 | 2 1 | 54 | | 0.331774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.052687 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.044648 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.044648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042945 -------------------------- 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 0.4634625934 12.6114586948 2 0.5630314779 15.3208658681 3 0.5764537395 15.6861041841 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.845276354292935 @@ 1 2 -459.745707469724834 @@ 1 3 -459.732285208173778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9461 % Double Excitation Contribution (+/-): 0.2092 % / 0.8447 % ||T1||/||T2|| : 9.6896 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 | | 0.859134 | | 1 1 | 2 2 | 23 | | 0.402562 | | 1 1 | 4 2 | 25 | | -0.246387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3592 % Double Excitation Contribution (+/-): 0.2354 % / 0.4054 % ||T1||/||T2|| : 12.4522 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 | | 0.684939 | | 3 3 | 1 1 | 53 | | 0.684939 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1198 % Double Excitation Contribution (+/-): 0.1783 % / 0.7018 % ||T1||/||T2|| : 10.6120 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 | | 0.342047 | | 1 1 | 2 2 | 23 | | -0.478715 | | 2 2 | 2 1 | 44 | | -0.537308 | | 3 3 | 2 1 | 54 | | -0.537308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005611 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008415 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006093 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005876 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006034 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.009679 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.007989 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003952 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.008040 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004517 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.006336 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007078 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.003934 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.003840 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004550 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010119 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007044 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011471 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004679 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007208 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.004039 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004567 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004234 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005365 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007038 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017335 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.003996 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004166 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005007 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004319 | | 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | -0.004030 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009457 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.014996 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008153 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005136 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004118 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.009758 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005500 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.006424 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005253 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009834 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004144 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005377 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006403 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004799 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003849 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004216 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004340 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006663 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004567 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004234 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005365 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007038 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017335 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.003996 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004166 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005007 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004319 | | 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | -0.004030 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009457 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.014996 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008153 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005136 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004118 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.009758 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005500 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.006424 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005253 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009834 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004144 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005377 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006403 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004799 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003849 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004216 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004340 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006663 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010091 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006211 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006211 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.005406 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005291 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005291 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010091 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004856 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004028 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.005263 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004497 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009766 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014308 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004720 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004114 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005045 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004169 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004244 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.007234 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005656 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004319 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014308 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004340 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005045 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007234 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.004842 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006290 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.004842 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006290 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008178 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008178 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004856 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004028 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.005263 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004497 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004319 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014308 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004340 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005045 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007234 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009766 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014308 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004720 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004114 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005045 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004169 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004244 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.007234 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005656 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.004842 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006290 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.004842 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.003753 ******************************************************************************* -------------------------- 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 0.3485652698 9.4849434795 2 0.4727990396 12.8655163218 3 0.5672989034 15.4369884223 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.960173677824685 @@ 2 2 -459.835939908006594 @@ 2 3 -459.741440044248009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0216 % Double Excitation Contribution : 3.9784 % ||T1||/||T2|| : 4.9128 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 | | 0.940815 | | 1 2 | 2 1 | 22 | | 0.203391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.040720 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.046010 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065745 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.048444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1945 % Double Excitation Contribution : 3.8055 % ||T1||/||T2|| : 5.0277 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 | | -0.215085 | | 1 2 | 2 1 | 22 | | 0.908972 | | 1 2 | 3 1 | 23 | | -0.249166 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062725 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.045850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8362 % Double Excitation Contribution : 4.1638 % ||T1||/||T2|| : 4.7976 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 | | 0.259666 | | 1 2 | 3 1 | 23 | | 0.937415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081466 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040811 ******************************************************************************* -------------------------- 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 0.3283953561 8.9360922070 2 0.4420194582 12.0279613059 3 0.5531612480 15.0522832507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.980343591573217 @@ 2 2 -459.866719489430352 @@ 2 3 -459.755577699602838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9486 % Double Excitation Contribution (+/-): 0.2024 % / 0.8491 % ||T1||/||T2|| : 9.7009 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 | | 0.916102 | | 1 2 | 2 1 | 22 | | 0.311443 | | 1 2 | 4 1 | 24 | | -0.213347 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031409 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.022789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0635 % Double Excitation Contribution (+/-): 0.1788 % / 0.7577 % ||T1||/||T2|| : 10.2849 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 | | -0.319172 | | 1 2 | 2 1 | 22 | | 0.874180 | | 1 2 | 3 1 | 23 | | -0.316762 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9140 % Double Excitation Contribution (+/-): 0.2026 % / 0.8834 % ||T1||/||T2|| : 9.5437 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 | | 0.317954 | | 1 2 | 3 1 | 23 | | 0.932538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.028698 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020842 ******************************************************************************* -------------------------- 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 0.3485652698 9.4849434795 2 0.4727990396 12.8655163218 3 0.5672989034 15.4369884223 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.960173677824685 @@ 3 2 -459.835939908006594 @@ 3 3 -459.741440044248009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0216 % Double Excitation Contribution : 3.9784 % ||T1||/||T2|| : 4.9128 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 | | 0.940815 | | 1 3 | 2 1 | 26 | | 0.203391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.046010 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.048444 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065745 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.040720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1945 % Double Excitation Contribution : 3.8055 % ||T1||/||T2|| : 5.0277 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 | | -0.215085 | | 1 3 | 2 1 | 26 | | 0.908972 | | 1 3 | 3 1 | 27 | | -0.249166 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.045850 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8362 % Double Excitation Contribution : 4.1638 % ||T1||/||T2|| : 4.7976 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 | | 0.259666 | | 1 3 | 3 1 | 27 | | 0.937415 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051394 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040811 ******************************************************************************* -------------------------- 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 0.3283953561 8.9360922070 2 0.4420194582 12.0279613059 3 0.5531612480 15.0522832507 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.980343591573217 @@ 3 2 -459.866719489430352 @@ 3 3 -459.755577699602838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9486 % Double Excitation Contribution (+/-): 0.2024 % / 0.8491 % ||T1||/||T2|| : 9.7009 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 | | 0.916102 | | 1 3 | 2 1 | 26 | | 0.311443 | | 1 3 | 4 1 | 28 | | -0.213347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.022789 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0635 % Double Excitation Contribution (+/-): 0.1788 % / 0.7577 % ||T1||/||T2|| : 10.2849 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 | | -0.319172 | | 1 3 | 2 1 | 26 | | 0.874180 | | 1 3 | 3 1 | 27 | | -0.316762 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9140 % Double Excitation Contribution (+/-): 0.2026 % / 0.8834 % ||T1||/||T2|| : 9.5437 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 | | 0.317954 | | 1 3 | 3 1 | 27 | | 0.932538 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026565 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.028698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020842 ******************************************************************************* -------------------------- 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 0.6088113302 16.5665990168 2 0.6112710870 16.6335324041 3 0.6451040629 17.5541745098 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.699927617474884 @@ 4 2 -459.697467860674863 @@ 4 3 -459.663634884792259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0667 % Double Excitation Contribution : 3.9333 % ||T1||/||T2|| : 4.9421 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 | | 0.691411 | | 3 2 | 1 1 | 9 | | 0.691411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057939 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047067 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047067 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2415 % Double Excitation Contribution : 3.7585 % ||T1||/||T2|| : 5.0602 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 | | 0.691737 | | 3 2 | 1 1 | 9 | | -0.691737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044582 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044582 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044582 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3700 % Double Excitation Contribution : 3.6300 % ||T1||/||T2|| : 5.1525 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 | | 0.691800 | | 3 2 | 2 1 | 10 | | -0.691800 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.038334 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.038334 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.038334 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.038334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038105 ******************************************************************************* -------------------------- 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 0.5910256101 16.0826249535 2 0.6123151813 16.6619436548 3 0.6177408904 16.8095847102 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.717713337580562 @@ 4 2 -459.696423766392741 @@ 4 3 -459.690998057272907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.1607 % / 0.7519 % ||T1||/||T2|| : 10.4196 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 | | 0.700171 | | 3 2 | 1 1 | 9 | | 0.700171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020809 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.1710 % / 0.9731 % ||T1||/||T2|| : 9.2954 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 | | 0.700904 | | 3 2 | 1 1 | 9 | | -0.700904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027577 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.1230 % / 0.6649 % ||T1||/||T2|| : 11.2214 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 | | 0.697989 | | 3 2 | 2 1 | 10 | | 0.697989 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019378 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017753 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3087389476495446 Iter. 1: Coupled cluster CC3 energy : -460.3158499365029002 Iter. 2: Coupled cluster CC3 energy : -460.3162341946732568 Iter. 3: Coupled cluster CC3 energy : -460.3163182529585242 Iter. 4: Coupled cluster CC3 energy : -460.3163211982890175 Iter. 5: Coupled cluster CC3 energy : -460.3163206329484751 Iter. 6: Coupled cluster CC3 energy : -460.3163206533184848 Iter. 7: Coupled cluster CC3 energy : -460.3163206686270428 Iter. 8: Coupled cluster CC3 energy : -460.3163206603146023 CC3 energy converged to within 0.10D-07 is -460.316320660315 Final 2-norm of the CC vector function: 3.15289862D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0858421337 Total RSTAR energy: -460.3087389476 Total CC3 energy: -460.3163206603 +--------------------------------------------+ ! 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= 0.637866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5170781535 14.0704123021 2 0.6068693721 16.5137556487 3 0.6362770994 17.3139806158 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.799242506789540 @@ 1 2 -459.709451288243656 @@ 1 3 -459.680043560913930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 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 | | 0.939342 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048935 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049630 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071653 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049518 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056874 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049518 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1940 % Double Excitation Contribution : 3.8060 % ||T1||/||T2|| : 5.0273 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 | | -0.691883 | | 3 3 | 1 1 | 53 | | 0.691883 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056652 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6027 % Double Excitation Contribution : 5.3973 % ||T1||/||T2|| : 4.1866 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 | | -0.804383 | | 2 2 | 2 1 | 44 | | 0.327512 | | 3 3 | 2 1 | 54 | | 0.327512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.056459 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.047969 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.047969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046464 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= 0.636277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517079 14.070427 2 0.606870 16.513785 3 0.636278 17.314015 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 -459.680042301528545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 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 | | 0.939342 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048935 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049630 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071653 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049518 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056874 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049518 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1940 % Double Excitation Contribution : 3.8060 % ||T1||/||T2|| : 5.0273 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 | | -0.691883 | | 3 3 | 1 1 | 53 | | 0.691883 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056652 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6027 % Double Excitation Contribution : 5.3973 % ||T1||/||T2|| : 4.1866 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 | | -0.804384 | | 2 2 | 2 1 | 44 | | 0.327513 | | 3 3 | 2 1 | 54 | | 0.327513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.056459 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.047969 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.047969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046464 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= 0.606870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517113 14.071349 2 0.606907 16.514789 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.709413296088997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3890 % Double Excitation Contribution : 5.6110 % ||T1||/||T2|| : 4.1015 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 | | 0.939410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048890 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049543 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071567 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049466 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056766 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049466 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.194308 Printed all double excitations greater than 0.047375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1996 % Double Excitation Contribution : 3.8004 % ||T1||/||T2|| : 5.0312 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 | | -0.691904 | | 3 3 | 1 1 | 53 | | 0.691904 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056601 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038989 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517209 14.073980 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.799111398992750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4279 % Double Excitation Contribution : 5.5721 % ||T1||/||T2|| : 4.1166 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 | | 0.939622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048767 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049235 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071326 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049348 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056408 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049348 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194348 Printed all double excitations greater than 0.047211 -------------------------- 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= 0.576454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4624963575 12.5851660784 2 0.5622500054 15.2996009186 3 0.5756747879 15.6649078327 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.853824302858698 @@ 1 2 -459.754070654930104 @@ 1 3 -459.740645872446123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7534 % Double Excitation Contribution (+/-): 0.2491 % / 0.9975 % ||T1||/||T2|| : 8.9006 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 | | 0.859692 | | 1 1 | 2 2 | 23 | | 0.399816 | | 1 1 | 4 2 | 25 | | -0.245373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023925 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022728 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.2740 % / 0.4520 % ||T1||/||T2|| : 11.6933 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 | | 0.684533 | | 3 3 | 1 1 | 53 | | 0.684533 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9752 % Double Excitation Contribution (+/-): 0.2083 % / 0.8165 % ||T1||/||T2|| : 9.8276 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 | | 0.345721 | | 1 1 | 2 2 | 23 | | -0.497968 | | 2 2 | 2 1 | 44 | | -0.524820 | | 3 3 | 2 1 | 54 | | -0.524820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.006367 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.009484 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006697 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006507 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006279 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.011033 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.008919 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.004376 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.008903 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004845 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.006725 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007820 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004232 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004171 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.006009 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011594 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.008005 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012880 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005348 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007643 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.004293 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004938 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004813 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005357 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007820 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.018992 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004189 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004582 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005264 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004465 | | 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | -0.004278 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.011490 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017655 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009647 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005439 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004922 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.011379 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006244 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.007305 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005683 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.010256 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004489 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005406 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007270 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005025 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004108 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004263 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004863 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007073 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004938 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004813 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005357 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007820 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.018992 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004189 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004582 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005264 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004465 | | 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | -0.004278 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.011490 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017655 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009647 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005439 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004922 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.011379 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006244 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.007305 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005683 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.010256 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004489 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005406 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007270 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005025 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004108 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004263 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004863 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007073 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010522 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.004205 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006698 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006698 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.005894 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005576 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005576 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010522 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004921 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.005535 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004550 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010532 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014794 | | 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004068 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005450 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004634 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005144 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004286 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004277 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.007134 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005935 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004465 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014794 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004863 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005144 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007134 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005843 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.007437 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004092 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005843 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007437 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004092 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008160 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008160 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004921 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.005535 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004550 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004465 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014794 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004863 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005144 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007134 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010532 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014794 | | 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004068 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005450 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004634 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005144 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004286 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004277 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.007134 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005935 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005843 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007437 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004092 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.005843 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.007437 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004049 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= 0.575675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462496 12.585155 2 0.562250 15.299603 3 0.575675 15.664907 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.740645909256216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7534 % Double Excitation Contribution (+/-): 0.2491 % / 0.9975 % ||T1||/||T2|| : 8.9006 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 | | 0.859693 | | 1 1 | 2 2 | 23 | | 0.399815 | | 1 1 | 4 2 | 25 | | -0.245373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023925 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022728 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.2740 % / 0.4520 % ||T1||/||T2|| : 11.6933 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 | | 0.684533 | | 3 3 | 1 1 | 53 | | 0.684533 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9752 % Double Excitation Contribution (+/-): 0.2083 % / 0.8165 % ||T1||/||T2|| : 9.8276 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 | | 0.345718 | | 1 1 | 2 2 | 23 | | -0.497970 | | 2 2 | 2 1 | 44 | | -0.524820 | | 3 3 | 2 1 | 54 | | -0.524820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.006367 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.009484 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006697 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006506 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006279 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.011033 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.008919 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.004376 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.008903 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004845 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.006725 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007820 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004232 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004171 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.006009 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011594 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.008005 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012880 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005348 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007643 | | 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.004293 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004938 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004813 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005357 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007820 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.018992 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004189 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004582 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005264 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004465 | | 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | -0.004278 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.011490 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017655 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009647 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005439 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004922 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.011379 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006244 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.007305 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005683 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.010256 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004489 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005406 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007270 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005025 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004108 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004263 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004863 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007073 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004938 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004813 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005357 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007820 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.018992 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004189 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004582 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005264 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004465 | | 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | -0.004278 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.011490 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017655 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009647 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005439 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004922 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.011379 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006244 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.007305 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005683 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.010256 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004489 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005406 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007270 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005025 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004108 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004263 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004863 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007073 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010522 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.004205 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006698 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006698 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.005894 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005576 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005576 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010522 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004921 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.005535 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004550 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010532 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014794 | | 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004068 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005450 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004634 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005144 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004286 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004277 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.007134 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005935 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004465 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014794 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004863 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005144 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007134 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005843 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.007437 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004092 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005843 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007437 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004092 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008160 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008160 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004921 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.005535 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004550 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004465 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014794 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004863 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005144 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007134 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010532 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014794 | | 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004068 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005450 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004634 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005144 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004286 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004277 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.007134 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005935 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005843 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007437 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004092 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.005843 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.007437 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004049 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= 0.562250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462489 12.584963 2 0.562252 15.299645 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.754069036620308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7534 % Double Excitation Contribution (+/-): 0.2491 % / 0.9975 % ||T1||/||T2|| : 8.9006 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 | | 0.859693 | | 1 1 | 2 2 | 23 | | 0.399815 | | 1 1 | 4 2 | 25 | | -0.245373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023925 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022728 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.2740 % / 0.4520 % ||T1||/||T2|| : 11.6933 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 | | 0.684533 | | 3 3 | 1 1 | 53 | | 0.684533 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017042 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462576 12.587335 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.853744582661648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7614 % Double Excitation Contribution (+/-): 0.2473 % / 0.9913 % ||T1||/||T2|| : 8.9297 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 | | 0.859778 | | 1 1 | 2 2 | 23 | | 0.399758 | | 1 1 | 4 2 | 25 | | -0.245361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023849 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022578 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022258 ******************************************************************************* -------------------------- 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= 0.567299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3462545936 9.4220667819 2 0.4710607855 12.8182160201 3 0.5650159335 15.3748656511 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.970066066678498 @@ 2 2 -459.845259874827434 @@ 2 3 -459.751304726819569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3218 % Double Excitation Contribution : 4.6782 % ||T1||/||T2|| : 4.5139 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 | | 0.936838 | | 1 2 | 2 1 | 22 | | 0.204859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048914 | | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043717 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049690 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.073162 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6617 % Double Excitation Contribution : 4.3383 % ||T1||/||T2|| : 4.6958 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 | | -0.213350 | | 1 2 | 2 1 | 22 | | 0.906836 | | 1 2 | 3 1 | 23 | | -0.248509 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.068858 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.049321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 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 | | 0.259899 | | 1 2 | 3 1 | 23 | | 0.933823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088336 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 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= 0.565016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346256 9.422103 2 0.471062 12.818261 3 0.565017 15.374907 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.751303192150147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3218 % Double Excitation Contribution : 4.6782 % ||T1||/||T2|| : 4.5139 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 | | 0.936840 | | 1 2 | 2 1 | 22 | | 0.204852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048914 | | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043717 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049690 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.073162 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6617 % Double Excitation Contribution : 4.3383 % ||T1||/||T2|| : 4.6958 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 | | -0.213342 | | 1 2 | 2 1 | 22 | | 0.906838 | | 1 2 | 3 1 | 23 | | -0.248508 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.068858 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.049321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 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 | | 0.259895 | | 1 2 | 3 1 | 23 | | 0.933824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088336 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 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= 0.471062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346361 9.424965 2 0.471163 12.820993 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= 0.471163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346361 9.424963 2 0.471163 12.820991 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 -459.845157896010221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3489 % Double Excitation Contribution : 4.6511 % ||T1||/||T2|| : 4.5277 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 | | 0.937032 | | 1 2 | 2 1 | 22 | | 0.204683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048576 | | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043518 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049566 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.072824 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6814 % Double Excitation Contribution : 4.3186 % ||T1||/||T2|| : 4.7070 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 | | -0.213262 | | 1 2 | 2 1 | 22 | | 0.906962 | | 1 2 | 3 1 | 23 | | -0.248507 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.068613 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.049222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041563 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346495 9.428611 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346495 9.428609 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.969825652230043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3811 % Double Excitation Contribution : 4.6189 % ||T1||/||T2|| : 4.5443 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 | | 0.937244 | | 1 2 | 2 1 | 22 | | 0.204529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048165 | | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043282 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049419 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.072426 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.055653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042983 ******************************************************************************* -------------------------- 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= 0.553161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3268009578 8.8927064226 2 0.4409053806 11.9976457127 3 0.5513935958 15.0041829850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.989519702523978 @@ 2 2 -459.875415279678975 @@ 2 3 -459.764927064558378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.2457 % / 0.9958 % ||T1||/||T2|| : 8.9190 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 | | 0.915608 | | 1 2 | 2 1 | 22 | | 0.310281 | | 1 2 | 4 1 | 24 | | -0.213146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022713 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035184 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9116 % Double Excitation Contribution (+/-): 0.2157 % / 0.8727 % ||T1||/||T2|| : 9.5328 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 | | -0.316138 | | 1 2 | 2 1 | 22 | | 0.875161 | | 1 2 | 3 1 | 23 | | -0.315049 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.2450 % / 1.0389 % ||T1||/||T2|| : 8.7684 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 | | 0.317488 | | 1 2 | 3 1 | 23 | | 0.931729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031359 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 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= 0.551394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326800 8.892686 2 0.440905 11.997636 3 0.551393 15.004170 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 -459.764927543485385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.2457 % / 0.9958 % ||T1||/||T2|| : 8.9190 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 | | 0.915612 | | 1 2 | 2 1 | 22 | | 0.310272 | | 1 2 | 4 1 | 24 | | -0.213146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022714 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035184 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9116 % Double Excitation Contribution (+/-): 0.2157 % / 0.8727 % ||T1||/||T2|| : 9.5329 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 | | -0.316127 | | 1 2 | 2 1 | 22 | | 0.875165 | | 1 2 | 3 1 | 23 | | -0.315048 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.2450 % / 1.0389 % ||T1||/||T2|| : 8.7684 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 | | 0.317484 | | 1 2 | 3 1 | 23 | | 0.931730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031359 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 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= 0.440905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326903 8.895474 2 0.440995 12.000083 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.875325694032142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.2437 % / 0.9893 % ||T1||/||T2|| : 8.9500 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 | | 0.915717 | | 1 2 | 2 1 | 22 | | 0.310135 | | 1 2 | 4 1 | 24 | | -0.213102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022535 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034991 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.2140 % / 0.8677 % ||T1||/||T2|| : 9.5629 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 | | -0.316054 | | 1 2 | 2 1 | 22 | | 0.875226 | | 1 2 | 3 1 | 23 | | -0.315053 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327004 8.898241 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327004 8.898242 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.989316270124391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.2419 % / 0.9832 % ||T1||/||T2|| : 8.9791 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 | | 0.915808 | | 1 2 | 2 1 | 22 | | 0.310020 | | 1 2 | 4 1 | 24 | | -0.213074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022361 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034814 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 ******************************************************************************* -------------------------- 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= 0.567299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3462545936 9.4220667819 2 0.4710607855 12.8182160201 3 0.5650159335 15.3748656511 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.970066066678498 @@ 3 2 -459.845259874827434 @@ 3 3 -459.751304726819569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3218 % Double Excitation Contribution : 4.6782 % ||T1||/||T2|| : 4.5139 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 | | 0.936838 | | 1 3 | 2 1 | 26 | | 0.204859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049690 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056441 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.073162 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048914 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6617 % Double Excitation Contribution : 4.3383 % ||T1||/||T2|| : 4.6958 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 | | -0.213350 | | 1 3 | 2 1 | 26 | | 0.906836 | | 1 3 | 3 1 | 27 | | -0.248509 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.049321 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.068858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 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 | | 0.259899 | | 1 3 | 3 1 | 27 | | 0.933823 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057739 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 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= 0.565016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346256 9.422103 2 0.471062 12.818261 3 0.565017 15.374907 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.751303192150147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3218 % Double Excitation Contribution : 4.6782 % ||T1||/||T2|| : 4.5139 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 | | 0.936840 | | 1 3 | 2 1 | 26 | | 0.204852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049690 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056441 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.073162 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048914 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6617 % Double Excitation Contribution : 4.3383 % ||T1||/||T2|| : 4.6958 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 | | -0.213342 | | 1 3 | 2 1 | 26 | | 0.906838 | | 1 3 | 3 1 | 27 | | -0.248508 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.049321 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.068858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 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 | | 0.259895 | | 1 3 | 3 1 | 27 | | 0.933824 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057739 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 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= 0.471062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346361 9.424965 2 0.471163 12.820993 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= 0.471163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346361 9.424963 2 0.471163 12.820991 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 -459.845157896010164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3489 % Double Excitation Contribution : 4.6511 % ||T1||/||T2|| : 4.5277 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 | | 0.937032 | | 1 3 | 2 1 | 26 | | 0.204683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049566 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056079 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.072824 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048576 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6814 % Double Excitation Contribution : 4.3186 % ||T1||/||T2|| : 4.7070 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 | | -0.213262 | | 1 3 | 2 1 | 26 | | 0.906962 | | 1 3 | 3 1 | 27 | | -0.248507 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.049222 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.068613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041563 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346495 9.428611 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346495 9.428609 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.969825652230043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3811 % Double Excitation Contribution : 4.6189 % ||T1||/||T2|| : 4.5443 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 | | 0.937244 | | 1 3 | 2 1 | 26 | | 0.204529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049419 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.055653 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.072426 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048165 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042983 ******************************************************************************* -------------------------- 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= 0.553161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3268009578 8.8927064226 2 0.4409053806 11.9976457127 3 0.5513935958 15.0041829850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.989519702523921 @@ 3 2 -459.875415279678975 @@ 3 3 -459.764927064558378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.2457 % / 0.9958 % ||T1||/||T2|| : 8.9190 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 | | 0.915608 | | 1 3 | 2 1 | 26 | | 0.310281 | | 1 3 | 4 1 | 28 | | -0.213146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026489 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035184 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9116 % Double Excitation Contribution (+/-): 0.2157 % / 0.8727 % ||T1||/||T2|| : 9.5328 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 | | -0.316138 | | 1 3 | 2 1 | 26 | | 0.875161 | | 1 3 | 3 1 | 27 | | -0.315049 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.2450 % / 1.0389 % ||T1||/||T2|| : 8.7684 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 | | 0.317488 | | 1 3 | 3 1 | 27 | | 0.931729 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029776 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 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= 0.551394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326800 8.892686 2 0.440905 11.997636 3 0.551393 15.004170 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 -459.764927543485385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.2457 % / 0.9958 % ||T1||/||T2|| : 8.9190 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 | | 0.915612 | | 1 3 | 2 1 | 26 | | 0.310272 | | 1 3 | 4 1 | 28 | | -0.213146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026489 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035184 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9116 % Double Excitation Contribution (+/-): 0.2157 % / 0.8727 % ||T1||/||T2|| : 9.5329 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 | | -0.316127 | | 1 3 | 2 1 | 26 | | 0.875165 | | 1 3 | 3 1 | 27 | | -0.315048 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.2450 % / 1.0389 % ||T1||/||T2|| : 8.7684 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 | | 0.317484 | | 1 3 | 3 1 | 27 | | 0.931730 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029776 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 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= 0.440905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326903 8.895474 2 0.440995 12.000083 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.875325694032085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.2437 % / 0.9893 % ||T1||/||T2|| : 8.9500 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 | | 0.915717 | | 1 3 | 2 1 | 26 | | 0.310135 | | 1 3 | 4 1 | 28 | | -0.213102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026301 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034991 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.2140 % / 0.8677 % ||T1||/||T2|| : 9.5629 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 | | -0.316054 | | 1 3 | 2 1 | 26 | | 0.875226 | | 1 3 | 3 1 | 27 | | -0.315053 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327004 8.898241 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327004 8.898242 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.989316270124391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.2419 % / 0.9832 % ||T1||/||T2|| : 8.9791 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 | | 0.915808 | | 1 3 | 2 1 | 26 | | 0.310020 | | 1 3 | 4 1 | 28 | | -0.213074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026129 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034814 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 ******************************************************************************* -------------------------- 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= 0.645104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6068606593 16.5135185618 2 0.6094308107 16.5834559384 3 0.6443244578 17.5329603767 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.709460001027253 @@ 4 2 -459.706889849650054 @@ 4 3 -459.671996202527055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4593 % Double Excitation Contribution : 4.5407 % ||T1||/||T2|| : 4.5851 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 | | 0.689236 | | 3 2 | 1 1 | 9 | | 0.689236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061029 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051867 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051867 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6675 % Double Excitation Contribution : 4.3325 % ||T1||/||T2|| : 4.6991 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 | | 0.689696 | | 3 2 | 1 1 | 9 | | -0.689696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049432 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049432 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049432 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0157 % Double Excitation Contribution : 3.9843 % ||T1||/||T2|| : 4.9090 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 | | 0.690561 | | 3 2 | 2 1 | 10 | | -0.690561 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040124 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040124 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040124 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039921 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= 0.644324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606861 16.513537 2 0.609431 16.583471 3 0.644325 17.532977 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.671995584584522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4593 % Double Excitation Contribution : 4.5407 % ||T1||/||T2|| : 4.5851 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 | | 0.689236 | | 3 2 | 1 1 | 9 | | 0.689236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061029 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051867 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051867 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6675 % Double Excitation Contribution : 4.3325 % ||T1||/||T2|| : 4.6991 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 | | 0.689696 | | 3 2 | 1 1 | 9 | | -0.689696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049432 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049432 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049432 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0157 % Double Excitation Contribution : 3.9843 % ||T1||/||T2|| : 4.9090 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 | | 0.690561 | | 3 2 | 2 1 | 10 | | -0.690562 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040124 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040124 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040124 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039921 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= 0.609431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606904 16.514706 2 0.609467 16.584430 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.706854038546624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4672 % Double Excitation Contribution : 4.5328 % ||T1||/||T2|| : 4.5893 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 | | 0.689265 | | 3 2 | 1 1 | 9 | | 0.689265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060979 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051801 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051801 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6745 % Double Excitation Contribution : 4.3255 % ||T1||/||T2|| : 4.7030 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 | | 0.689721 | | 3 2 | 1 1 | 9 | | -0.689721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049374 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049374 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049374 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041596 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606906 16.514765 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.709414177138513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4672 % Double Excitation Contribution : 4.5328 % ||T1||/||T2|| : 4.5893 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 | | 0.689265 | | 3 2 | 1 1 | 9 | | 0.689265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060979 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051801 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051801 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042581 ******************************************************************************* -------------------------- 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= 0.617741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5894953293 16.0409838950 2 0.6108111411 16.6210166407 3 0.6174182823 16.8008060971 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.726825331034490 @@ 4 2 -459.705509519196937 @@ 4 3 -459.698902378045830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9444 % Double Excitation Contribution (+/-): 0.1854 % / 0.8702 % ||T1||/||T2|| : 9.6814 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 | | 0.699875 | | 3 2 | 1 1 | 9 | | 0.699875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023238 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6578 % Double Excitation Contribution (+/-): 0.2073 % / 1.1348 % ||T1||/||T2|| : 8.5736 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 | | 0.700208 | | 3 2 | 1 1 | 9 | | -0.700208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029304 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1254 % Double Excitation Contribution (+/-): 0.1399 % / 0.7347 % ||T1||/||T2|| : 10.6461 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 | | 0.697713 | | 3 2 | 2 1 | 10 | | 0.697713 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020301 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018704 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= 0.617418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589495 16.040984 2 0.610811 16.621016 3 0.617418 16.800809 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.698902278260732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9444 % Double Excitation Contribution (+/-): 0.1854 % / 0.8702 % ||T1||/||T2|| : 9.6814 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 | | 0.699875 | | 3 2 | 1 1 | 9 | | 0.699875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023238 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6578 % Double Excitation Contribution (+/-): 0.2073 % / 1.1348 % ||T1||/||T2|| : 8.5736 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 | | 0.700208 | | 3 2 | 1 1 | 9 | | -0.700208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029304 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1254 % Double Excitation Contribution (+/-): 0.1399 % / 0.7347 % ||T1||/||T2|| : 10.6461 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 | | 0.697713 | | 3 2 | 2 1 | 10 | | 0.697713 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020301 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018704 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= 0.610811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589496 16.040994 2 0.610811 16.621012 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.705509693919623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9444 % Double Excitation Contribution (+/-): 0.1854 % / 0.8702 % ||T1||/||T2|| : 9.6814 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 | | 0.699875 | | 3 2 | 1 1 | 9 | | 0.699875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023238 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6578 % Double Excitation Contribution (+/-): 0.2073 % / 1.1348 % ||T1||/||T2|| : 8.5736 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 | | 0.700208 | | 3 2 | 1 1 | 9 | | -0.700208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029304 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023170 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589521 16.041681 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.726799728929336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9457 % Double Excitation Contribution (+/-): 0.1852 % / 0.8691 % ||T1||/||T2|| : 9.6876 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 | | 0.699880 | | 3 2 | 1 1 | 9 | | 0.699880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023216 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020536 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0858421337 Total MP2 energy: -460.2890196143 Total CC2 energy: -460.2895212975 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5241712 | 14.26343 | 115042.290 | 96.80 | | ^1A1 | 2 | 0.6141036 | 16.71061 | 134780.163 | 97.91 | | ^1A1 | 3 | 0.6452926 | 17.55930 | 141625.345 | 97.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4677312 | 12.72761 | 102655.127 | 99.25 | | ^3A1 | 2 | 0.5646807 | 15.36574 | 123933.082 | 99.53 | | ^3A1 | 3 | 0.5802145 | 15.78844 | 127342.363 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3511374 | 9.55494 | 77065.753 | 97.07 | | ^1B1 | 2 | 0.4769952 | 12.97970 | 104688.339 | 97.39 | | ^1B1 | 3 | 0.5725245 | 15.57919 | 125654.613 | 97.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3304529 | 8.99208 | 72526.038 | 99.17 | | ^3B1 | 2 | 0.4447495 | 12.10225 | 97611.236 | 99.29 | | ^3B1 | 3 | 0.5571764 | 15.16154 | 122286.078 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3511374 | 9.55494 | 77065.753 | 97.07 | | ^1B2 | 2 | 0.4769952 | 12.97970 | 104688.339 | 97.39 | | ^1B2 | 3 | 0.5725245 | 15.57919 | 125654.613 | 97.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3304529 | 8.99208 | 72526.038 | 99.17 | | ^3B2 | 2 | 0.4447495 | 12.10225 | 97611.236 | 99.29 | | ^3B2 | 3 | 0.5571764 | 15.16154 | 122286.078 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6141038 | 16.71061 | 134780.204 | 97.49 | | ^1A2 | 2 | 0.6169313 | 16.78755 | 135400.766 | 97.62 | | ^1A2 | 3 | 0.6525829 | 17.75768 | 143225.382 | 97.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5944349 | 16.17540 | 130463.374 | 99.35 | | ^3A2 | 2 | 0.6186661 | 16.83476 | 135781.522 | 99.25 | | ^3A2 | 3 | 0.6220994 | 16.92819 | 136535.034 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7653500522 2 ^1A1 -459.6754176829 3 ^1A1 -459.6442287377 1 ^3A1 -459.8217901186 2 ^3A1 -459.7248406214 3 ^3A1 -459.7093067941 1 ^1B1 -459.9383838852 2 ^1B1 -459.8125261246 3 ^1B1 -459.7169967475 1 ^3B1 -459.9590683523 2 ^3B1 -459.8447717775 3 ^3B1 -459.7323449225 1 ^1B2 -459.9383838852 2 ^1B2 -459.8125261246 3 ^1B2 -459.7169967475 1 ^3B2 -459.9590683523 2 ^3B2 -459.8447717775 3 ^3B2 -459.7323449225 1 ^1A2 -459.6754174967 2 ^1A2 -459.6725900067 3 ^1A2 -459.6369384325 1 ^3A2 -459.6950864197 2 ^3A2 -459.6708551570 3 ^3A2 -459.6674219019 Total SCF energy: -460.0858421337 Total RSTAR energy: -460.2895212975 Total CCSD energy: -460.3087389476 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5194647 | 14.13535 | 114009.321 | 95.36 | | ^1A1 | 2 | 0.6088113 | 16.56660 | 133618.630 | 96.71 | | ^1A1 | 3 | 0.6378665 | 17.35723 | 139995.508 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4634626 | 12.61146 | 101718.281 | 98.95 | | ^3A1 | 2 | 0.5630315 | 15.32087 | 123571.125 | 99.36 | | ^3A1 | 3 | 0.5764537 | 15.68610 | 126516.971 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3485653 | 9.48494 | 76501.233 | 96.02 | | ^1B1 | 2 | 0.4727990 | 12.86552 | 103767.394 | 96.19 | | ^1B1 | 3 | 0.5672989 | 15.43699 | 124507.717 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3283954 | 8.93609 | 72074.449 | 98.95 | | ^3B1 | 2 | 0.4420195 | 12.02796 | 97012.057 | 99.06 | | ^3B1 | 3 | 0.5531612 | 15.05228 | 121404.860 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3485653 | 9.48494 | 76501.233 | 96.02 | | ^1B2 | 2 | 0.4727990 | 12.86552 | 103767.394 | 96.19 | | ^1B2 | 3 | 0.5672989 | 15.43699 | 124507.717 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3283954 | 8.93609 | 72074.449 | 98.95 | | ^3B2 | 2 | 0.4420195 | 12.02796 | 97012.057 | 99.06 | | ^3B2 | 3 | 0.5531612 | 15.05228 | 121404.860 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6088113 | 16.56660 | 133618.641 | 96.07 | | ^1A2 | 2 | 0.6112711 | 16.63353 | 134158.495 | 96.24 | | ^1A2 | 3 | 0.6451041 | 17.55417 | 141583.975 | 96.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5910256 | 16.08262 | 129715.127 | 99.09 | | ^3A2 | 2 | 0.6123152 | 16.66194 | 134387.647 | 98.86 | | ^3A2 | 3 | 0.6177409 | 16.80958 | 135578.453 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7892742535 2 ^1A1 -459.6999276696 3 ^1A1 -459.6708724720 1 ^3A1 -459.8452763543 2 ^3A1 -459.7457074697 3 ^3A1 -459.7322852082 1 ^1B1 -459.9601736778 2 ^1B1 -459.8359399080 3 ^1B1 -459.7414400442 1 ^3B1 -459.9803435916 2 ^3B1 -459.8667194894 3 ^3B1 -459.7555776996 1 ^1B2 -459.9601736778 2 ^1B2 -459.8359399080 3 ^1B2 -459.7414400442 1 ^3B2 -459.9803435916 2 ^3B2 -459.8667194894 3 ^3B2 -459.7555776996 1 ^1A2 -459.6999276175 2 ^1A2 -459.6974678607 3 ^1A2 -459.6636348848 1 ^3A2 -459.7177133376 2 ^3A2 -459.6964237664 3 ^3A2 -459.6909980573 Total SCF energy: -460.0858421337 Total RSTAR energy: -460.3087389476 Total CC3 energy: -460.3163206603 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5172093 | 14.07398 | 113514.311 | 94.43 | | ^1A1 | 2 | 0.6069074 | 16.51479 | 133200.769 | 96.20 | | ^1A1 | 3 | 0.6362784 | 17.31401 | 139646.957 | 94.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4625761 | 12.58734 | 101523.713 | 98.76 | | ^3A1 | 2 | 0.5622516 | 15.29964 | 123399.967 | 99.27 | | ^3A1 | 3 | 0.5756748 | 15.66491 | 126346.003 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3464950 | 9.42861 | 76046.863 | 95.38 | | ^1B1 | 2 | 0.4711628 | 12.82099 | 103408.273 | 95.68 | | ^1B1 | 3 | 0.5650175 | 15.37491 | 124006.999 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3270044 | 8.89824 | 71769.167 | 98.77 | | ^3B1 | 2 | 0.4409950 | 12.00008 | 96787.207 | 98.92 | | ^3B1 | 3 | 0.5513931 | 15.00417 | 121016.800 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3464950 | 9.42861 | 76046.863 | 95.38 | | ^1B2 | 2 | 0.4711628 | 12.82099 | 103408.273 | 95.68 | | ^1B2 | 3 | 0.5650175 | 15.37491 | 124006.999 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3270044 | 8.89824 | 71769.167 | 98.77 | | ^3B2 | 2 | 0.4409950 | 12.00008 | 96787.207 | 98.92 | | ^3B2 | 3 | 0.5513931 | 15.00417 | 121016.800 | 98.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6069065 | 16.51477 | 133200.575 | 95.47 | | ^1A2 | 2 | 0.6094666 | 16.58443 | 133762.461 | 95.67 | | ^1A2 | 3 | 0.6443251 | 17.53298 | 141413.007 | 96.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5895209 | 16.04168 | 129384.888 | 98.95 | | ^3A2 | 2 | 0.6108110 | 16.62101 | 134057.510 | 98.66 | | ^3A2 | 3 | 0.6174184 | 16.80081 | 135507.671 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7991113990 2 ^1A1 -459.7094132961 3 ^1A1 -459.6800423015 1 ^3A1 -459.8537445827 2 ^3A1 -459.7540690366 3 ^3A1 -459.7406459093 1 ^1B1 -459.9698256522 2 ^1B1 -459.8451578960 3 ^1B1 -459.7513031922 1 ^3B1 -459.9893162701 2 ^3B1 -459.8753256940 3 ^3B1 -459.7649275435 1 ^1B2 -459.9698256522 2 ^1B2 -459.8451578960 3 ^1B2 -459.7513031922 1 ^3B2 -459.9893162701 2 ^3B2 -459.8753256940 3 ^3B2 -459.7649275435 1 ^1A2 -459.7094141771 2 ^1A2 -459.7068540385 3 ^1A2 -459.6719955846 1 ^3A2 -459.7267997289 2 ^3A2 -459.7055096939 3 ^3A2 -459.6989022783 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 795.452 219.296 Date and time (Linux) : Thu Jan 16 08:38:12 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 16 seconds Total wall time used in DALTON: 3 minutes 39 seconds Date and time (Linux) : Thu Jan 16 08:38:12 2020 Host name : nazare094.cluster