************************************************************************ *************** 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) : Wed Jan 22 19:20:43 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.07843720 Isotope 1 1 : 0.00000000 0.00000000 -2.72156280 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.150621 0.000000 1.000000 0.000000 IC 2.150621 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 234992.18 MHz ( 7.838495 cm-1) @ Nuclear repulsion energy : 6.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.38813034 -3.52827518 -11.76905917 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120185 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.03 seconds Total CPU time used in HERMIT: 2.36 seconds Total wall time used in HERMIT: 0.61 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884288 -10.685276 -8.072520 -2.445829 -0.685549 -0.301842 -0.222224 -0.158249 -0.020371 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:20:43 2020 Host name : nazare086.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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -460.018662507 1.43D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004101 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.084698857 2.67D-01 -6.60D-02 5 2 2 0 Virial theorem: -V/T = 1.999564 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.089494969 8.02D-02 -4.80D-03 5 2 2 0 Virial theorem: -V/T = 2.000841 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.090068517 2.30D-02 -5.74D-04 5 2 2 0 Virial theorem: -V/T = 2.000466 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.090171318 6.43D-03 -1.03D-04 5 2 2 0 Virial theorem: -V/T = 2.000508 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.090179975 1.51D-03 -8.66D-06 5 2 2 0 Virial theorem: -V/T = 2.000513 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.090180314 3.20D-04 -3.38D-07 5 2 2 0 Virial theorem: -V/T = 2.000516 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.090180331 8.08D-05 -1.68D-08 5 2 2 0 Virial theorem: -V/T = 2.000515 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.090180332 1.04D-05 -9.39D-10 5 2 2 0 Virial theorem: -V/T = 2.000515 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.090180332 1.02D-06 -1.14D-11 5 2 2 0 Virial theorem: -V/T = 2.000515 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 11 -460.090180332 3.08D-07 -2.27D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.090180331626 3.08D-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 -104.85642202 -10.57805695 -8.04479878 -1.08613771 -0.58119752 0.06703496 0.24101494 0.25377388 0.37456970 0.52075020 0.66645581 0.93889755 1.00584535 1.10591589 1.46388773 1.47768770 1.50609163 1.50666013 2.11086393 2.22914899 2.24279945 2.44714799 2.55425343 3.10863956 3.45477912 2 B1 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963 1.14047156 1.42491776 1.56175120 1.70769827 1.98112427 2.31186185 2.80974277 3.91799758 4.01775083 4.22494911 4.29852084 4.49246563 4.69967846 6.02742372 6.20635264 7.29735660 8.61580060 3 B2 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963 1.14047156 1.42491776 1.56175120 1.70769827 1.98112427 2.31186185 2.80974277 3.91799758 4.01775083 4.22494911 4.29852084 4.49246563 4.69967846 6.02742372 6.20635264 7.29735660 8.61580060 4 A2 0.52075020 1.47768770 1.50609163 2.22914899 3.94344413 3.96160439 4.01865624 4.32340404 6.37609523 8.16690955 8.71463052 E(LUMO) : 0.06703496 au (symmetry 1) - E(HOMO) : -0.47183608 au (symmetry 2) ------------------------------------------ gap : 0.53887103 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.472 0.396 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.090180331626 @ Nuclear repulsion: 6.071428571429 @ Electronic energy: -466.161608903054 @ Final gradient norm: 0.000000308147 Date and time (Linux) : Wed Jan 22 19:20:44 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 -0.0000 0.0010 -0.2554 -0.6318 -0.5495 0.1582 2 H :s -0.0000 0.0002 -0.0001 0.0086 0.0209 -0.0360 -0.2343 3 H :s -0.0000 -0.0002 -0.0009 0.0731 0.0663 0.3945 2.0186 4 H :s 0.0000 -0.0001 -0.0002 0.0644 0.1059 -1.6144 -1.3437 5 H :pz 0.0001 0.0002 0.0002 -0.0003 -0.0046 -0.0391 -0.0560 6 H :pz -0.0002 -0.0009 -0.0007 -0.0160 -0.0066 0.1633 0.2138 7 H :pz -0.0000 -0.0001 -0.0002 -0.0097 -0.0219 -0.0989 -0.1950 10 H :dzz -0.0000 -0.0000 0.0000 -0.0009 -0.0011 -0.0023 -0.0104 11 H :dxx 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286 12 H :dyy 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286 13 H :dzz -0.0000 -0.0001 -0.0001 -0.0037 -0.0027 -0.0362 -0.1396 14 H :fxxz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209 15 H :fyyz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209 16 H :fzzz 0.0000 0.0001 0.0001 0.0005 -0.0009 -0.0156 -0.0245 17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0044 18 Cl :s -0.0024 1.0035 -0.0015 0.0022 0.0082 0.0100 -0.0787 19 Cl :s -0.0063 0.0104 0.0082 -0.9508 0.2431 0.2592 -0.2106 20 Cl :s -0.0012 -0.0095 0.0008 -0.0206 -0.0283 -0.1011 1.3980 21 Cl :s 0.0035 0.0171 -0.0008 0.0379 0.0156 -0.4813 -0.9844 22 Cl :s 0.0015 -0.0009 -0.0020 0.0237 0.1600 1.9617 -2.7910 23 Cl :pz 0.0026 0.0052 -0.9883 -0.0040 -0.0151 0.1224 -0.1636 24 Cl :pz 0.0084 0.0283 0.0373 0.0398 0.7149 -0.0372 -0.3499 25 Cl :pz -0.0049 -0.0179 -0.0238 -0.0059 0.0023 -0.5791 0.8531 26 Cl :pz -0.0051 -0.0177 -0.0249 0.0129 0.0254 0.9473 -1.5672 27 Cl :pz -0.0019 -0.0065 -0.0079 -0.0089 -0.0448 -0.9568 0.6874 28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156 29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156 30 Cl :dzz 0.0006 -0.0002 0.0010 -0.0044 -0.0209 -0.0226 0.1002 31 Cl :dxx 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080 32 Cl :dyy 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080 33 Cl :dzz -0.0001 -0.0044 -0.0055 0.0001 0.0100 0.0060 0.1182 34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062 35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062 36 Cl :dzz 0.0001 -0.0009 0.0000 -0.0068 -0.0363 -0.1412 0.6696 40 Cl :fxxz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075 41 Cl :fyyz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075 42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0005 0.0003 -0.1362 0.1917 44 Cl :g500 0.0000 -0.0014 -0.0003 0.0002 0.0031 0.0040 0.0148 45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252 47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252 48 Cl :g500 0.0000 0.0001 0.0005 -0.0012 -0.0040 -0.0054 0.0249 Orbital 8 9 10 11 12 13 14 1 H :s -0.0536 0.2328 0.0000 -0.3374 0.3448 0.9759 -2.1758 2 H :s -0.0789 0.0034 -0.0000 -0.1900 -0.0304 -0.0531 -1.3799 3 H :s 0.7937 -0.1617 0.0000 2.0736 1.4409 2.9267 6.8842 4 H :s -0.8833 -2.9503 -0.0000 -0.5114 -0.3797 2.1220 0.1724 5 H :pz 0.0259 -0.1758 0.0000 -0.4997 0.0586 0.5122 0.2791 6 H :pz -0.0835 0.5924 -0.0000 1.8381 -0.2320 -1.8616 -1.0382 7 H :pz 0.2052 -0.7273 0.0000 -1.0273 1.0870 3.8973 1.4686 8 H :dxx -0.0013 -0.0047 0.0008 -0.0061 0.0058 0.0151 -0.0208 9 H :dyy -0.0013 -0.0047 -0.0008 -0.0061 0.0058 0.0151 -0.0208 10 H :dzz -0.0033 0.0017 -0.0000 -0.0097 -0.0022 -0.0108 -0.0348 11 H :dxx -0.0369 -0.0045 -0.0056 -0.1051 0.0044 -0.0012 -0.5270 12 H :dyy -0.0369 -0.0045 0.0056 -0.1051 0.0044 -0.0012 -0.5270 13 H :dzz -0.0405 -0.0333 -0.0000 -0.0993 0.0784 0.2821 -0.4716 14 H :fxxz 0.0105 -0.0703 0.0008 -0.1794 0.0235 0.1920 0.1043 15 H :fyyz 0.0105 -0.0703 -0.0008 -0.1794 0.0235 0.1920 0.1043 16 H :fzzz 0.0066 -0.0585 0.0000 -0.1916 0.0249 0.1992 0.0952 17 Cl :s 0.0119 0.0068 -0.0000 -0.0034 0.0295 -0.0116 -0.0040 18 Cl :s 0.1992 0.1186 -0.0000 -0.0645 0.5630 -0.2285 -0.0759 19 Cl :s 0.2663 0.1063 -0.0000 -0.1862 2.1122 -0.9278 -0.2215 20 Cl :s -4.0444 -2.7167 -0.0000 1.5735 -11.0384 5.5486 1.6014 21 Cl :s 1.8399 -0.2973 0.0000 -1.0983 12.0951 -5.2315 -2.3676 22 Cl :s 10.6272 11.5284 0.0000 -3.0296 14.1556 -12.9015 -2.5631 23 Cl :pz -0.4024 0.8304 -0.0000 -0.4593 -0.3304 -0.1016 -0.9376 24 Cl :pz -1.6506 3.3627 -0.0000 -1.5937 -0.7986 0.1059 -3.0053 25 Cl :pz 2.0731 -3.8234 0.0000 2.2759 2.5158 1.4328 5.3694 26 Cl :pz -3.8073 6.3847 0.0000 -4.1830 -4.9771 -2.0484 -9.3835 27 Cl :pz 1.2391 -3.9525 0.0000 1.4055 0.7877 2.3338 2.2414 28 Cl :dxx -0.1172 -0.0653 -0.0682 0.0865 -0.2916 0.1412 0.0727 29 Cl :dyy -0.1172 -0.0653 0.0682 0.0865 -0.2916 0.1412 0.0727 30 Cl :dzz -0.1055 -0.0897 0.0000 -0.0514 -0.2670 0.0460 -0.0150 31 Cl :dxx -0.5319 -0.3878 -0.0529 0.2103 -1.4767 0.7453 0.1494 32 Cl :dyy -0.5319 -0.3878 0.0529 0.2103 -1.4767 0.7453 0.1494 33 Cl :dzz -0.5651 -0.3271 -0.0000 0.1859 -1.5205 0.9308 0.3248 34 Cl :dxx -1.8169 -1.6704 -0.4864 0.8764 -3.4579 2.4351 0.3801 35 Cl :dyy -1.8169 -1.6704 0.4864 0.8764 -3.4579 2.4351 0.3801 36 Cl :dzz -1.9295 -1.2773 -0.0000 0.0454 -4.1914 0.4055 0.1382 37 Cl :fxxz 0.0175 -0.0234 -0.0003 0.0136 0.0318 0.0302 0.0461 38 Cl :fyyz 0.0175 -0.0234 0.0003 0.0136 0.0318 0.0302 0.0461 39 Cl :fzzz 0.0098 -0.0080 -0.0000 0.0111 0.0201 0.0039 0.0297 40 Cl :fxxz 0.4959 -0.8255 0.0050 0.5211 0.7039 0.4178 1.2903 41 Cl :fyyz 0.4959 -0.8255 -0.0050 0.5211 0.7039 0.4178 1.2903 42 Cl :fzzz 0.5140 -0.8888 0.0000 0.5504 0.7956 0.6675 1.4324 43 Cl :g500 -0.0323 -0.0160 0.0084 0.0113 -0.0836 0.0343 0.0249 44 Cl :g500 -0.0646 -0.0319 -0.0000 0.0226 -0.1672 0.0686 0.0498 45 Cl :g500 -0.0597 -0.0482 0.0071 0.0305 -0.1472 0.0708 0.0063 46 Cl :g500 -0.0323 -0.0160 -0.0084 0.0113 -0.0836 0.0343 0.0249 47 Cl :g500 -0.0597 -0.0482 -0.0071 0.0305 -0.1472 0.0708 0.0063 48 Cl :g500 -0.0261 -0.0299 0.0000 0.0136 -0.0728 0.0086 -0.0079 Orbital 15 1 H :s -0.0944 2 H :s -0.6231 3 H :s 3.0461 4 H :s -0.6273 5 H :pz 0.7307 6 H :pz -2.9348 7 H :pz 2.2745 11 H :dxx -0.1500 12 H :dyy -0.1500 13 H :dzz -0.0220 14 H :fxxz 0.2489 15 H :fyyz 0.2489 16 H :fzzz 0.3046 18 Cl :s 0.1373 19 Cl :s 0.5265 20 Cl :s -3.5563 21 Cl :s 2.6900 22 Cl :s 5.7803 23 Cl :pz 2.3593 24 Cl :pz 7.7651 25 Cl :pz -12.0174 26 Cl :pz 22.0398 27 Cl :pz -3.7781 28 Cl :dxx 0.1186 29 Cl :dyy 0.1186 30 Cl :dzz -0.4987 31 Cl :dxx -0.8182 32 Cl :dyy -0.8182 33 Cl :dzz 0.2761 34 Cl :dxx -1.5421 35 Cl :dyy -1.5421 36 Cl :dzz -1.3677 37 Cl :fxxz -0.0793 38 Cl :fyyz -0.0793 39 Cl :fzzz -0.0520 40 Cl :fxxz -2.7381 41 Cl :fyyz -2.7381 42 Cl :fzzz -2.8531 43 Cl :g500 0.0381 44 Cl :g500 0.0762 45 Cl :g500 -0.1272 46 Cl :g500 0.0381 47 Cl :g500 -0.1272 48 Cl :g500 -0.1683 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306 2 H :px -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936 3 H :px -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205 4 H :dxz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154 5 H :dxz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270 6 H :fxxx 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 7 H :fxyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 8 H :fxzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504 9 Cl :px -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323 10 Cl :px 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006 11 Cl :px 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555 12 Cl :px 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153 13 Cl :px 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533 14 Cl :dxz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393 15 Cl :dxz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069 16 Cl :dxz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551 17 Cl :fxxx -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 18 Cl :fxyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 19 Cl :fxzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134 20 Cl :fxxx -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 21 Cl :fxyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 22 Cl :fxzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081 23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.7038 -2.1359 -0.1766 -0.1049 2 H :px -0.0000 2.7118 8.1366 0.6709 0.3758 3 H :px -0.0000 -1.3423 -1.5509 -0.2217 -1.1810 4 H :dxz 0.0000 -0.0031 0.0175 0.0082 0.1497 5 H :dxz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253 6 H :fxxx 0.0009 -0.2618 -0.8116 -0.0673 -0.0411 7 H :fxyy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411 8 H :fxzz 0.0000 -0.2898 -0.7956 -0.0641 -0.0382 9 Cl :px -0.0000 0.0726 -0.3017 0.9974 0.2560 10 Cl :px -0.0000 0.1833 -1.0698 4.6385 0.8214 11 Cl :px 0.0000 -0.0903 1.6836 -11.3842 -0.3493 12 Cl :px 0.0000 -0.2825 -3.1302 30.7985 -0.7362 13 Cl :px 0.0000 0.2741 0.6928 -2.6929 -0.0438 14 Cl :dxz 0.0000 0.5423 0.1581 0.0271 -0.2231 15 Cl :dxz -0.0000 -0.8841 -0.2018 -0.0564 0.3416 16 Cl :dxz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525 17 Cl :fxxx -0.0216 0.0162 0.0037 -0.1840 0.0265 18 Cl :fxyy 0.0649 0.0162 0.0037 -0.1840 0.0265 19 Cl :fxzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646 20 Cl :fxxx 0.2167 -0.1070 0.5229 -4.2012 -0.0040 21 Cl :fxyy -0.6501 -0.1070 0.5229 -4.2012 -0.0040 22 Cl :fxzz -0.0000 0.6450 0.0657 -4.1667 0.7976 23 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539 24 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539 25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306 2 H :py -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936 3 H :py -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205 4 H :dyz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154 5 H :dyz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270 6 H :fxxy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 7 H :fyyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 8 H :fyzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504 9 Cl :py -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323 10 Cl :py 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006 11 Cl :py 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555 12 Cl :py 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153 13 Cl :py 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533 14 Cl :dyz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393 15 Cl :dyz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069 16 Cl :dyz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551 17 Cl :fxxy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 18 Cl :fyyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 19 Cl :fyzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134 20 Cl :fxxy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 21 Cl :fyyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 22 Cl :fyzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081 23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.7038 -2.1359 -0.1766 -0.1049 2 H :py -0.0000 2.7118 8.1366 0.6709 0.3758 3 H :py -0.0000 -1.3423 -1.5509 -0.2217 -1.1810 4 H :dyz 0.0000 -0.0031 0.0175 0.0082 0.1497 5 H :dyz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253 6 H :fxxy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411 7 H :fyyy 0.0009 -0.2618 -0.8116 -0.0673 -0.0411 8 H :fyzz -0.0000 -0.2898 -0.7956 -0.0641 -0.0382 9 Cl :py -0.0000 0.0726 -0.3017 0.9974 0.2560 10 Cl :py -0.0000 0.1833 -1.0698 4.6385 0.8214 11 Cl :py 0.0000 -0.0903 1.6836 -11.3842 -0.3493 12 Cl :py 0.0000 -0.2825 -3.1302 30.7985 -0.7362 13 Cl :py 0.0000 0.2741 0.6928 -2.6929 -0.0438 14 Cl :dyz -0.0000 0.5423 0.1581 0.0271 -0.2231 15 Cl :dyz -0.0000 -0.8841 -0.2018 -0.0564 0.3416 16 Cl :dyz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525 17 Cl :fxxy 0.0649 0.0162 0.0037 -0.1840 0.0265 18 Cl :fyyy -0.0216 0.0162 0.0037 -0.1840 0.0265 19 Cl :fyzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646 20 Cl :fxxy -0.6501 -0.1070 0.5229 -4.2012 -0.0040 21 Cl :fyyy 0.2167 -0.1070 0.5229 -4.2012 -0.0040 22 Cl :fyzz -0.0000 0.6450 0.0657 -4.1667 0.7976 23 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539 24 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539 25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0016 -0.0091 0.0362 -0.1378 -0.0000 0.0264 -0.0053 2 H :dxy 0.0113 0.0525 -0.2470 1.0907 0.0000 -0.2261 0.1031 3 H :fxyz -0.0016 -0.0079 0.0063 -0.0082 0.0000 0.1543 -0.0326 4 Cl :dxy 0.1364 -0.9161 -0.1272 0.0444 0.0000 -0.1647 -0.3456 5 Cl :dxy 0.1059 1.5971 0.2378 -0.0886 -0.0000 -0.9130 -2.2967 6 Cl :dxy 0.9729 1.0004 0.1998 -0.2501 0.0000 -0.1916 -0.5887 7 Cl :fxyz 0.0006 0.0160 -0.0940 -0.0281 0.0000 -0.2213 0.1280 8 Cl :fxyz -0.0100 -0.1208 0.9574 0.5277 -0.0000 0.0747 -0.0415 9 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 -0.2887 0.0628 0.4392 10 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 0.2887 0.0628 0.4392 11 Cl :g500 -0.0142 -0.2982 -0.0474 0.0652 0.0000 0.7297 0.1528 Orbital 8 9 10 1 H :dxy 0.0041 0.0747 -1.2386 2 H :dxy -0.1813 0.1193 0.6805 3 H :fxyz 0.0171 1.0208 0.1086 4 Cl :dxy 0.0140 0.1080 -0.1375 5 Cl :dxy 0.0527 -0.1820 0.4807 6 Cl :dxy 0.0536 -0.0259 -0.0995 7 Cl :fxyz 1.2486 -0.0351 -0.0536 8 Cl :fxyz -0.7413 0.2100 0.1478 9 Cl :g500 -0.0353 0.0458 -0.0362 10 Cl :g500 -0.0353 0.0458 -0.0362 11 Cl :g500 0.1307 -0.2283 -0.1052 Total CPU time used in SIRIUS : 1.54 seconds Total wall time used in SIRIUS : 0.41 seconds Date and time (Linux) : Wed Jan 22 19:20:44 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4473150839762638 Iter. 1: Coupled cluster CC2 energy : -460.4472738681388364 Iter. 2: Coupled cluster CC2 energy : -460.4487046188016848 Iter. 3: Coupled cluster CC2 energy : -460.4488362002603594 Iter. 4: Coupled cluster CC2 energy : -460.4487916986576579 Iter. 5: Coupled cluster CC2 energy : -460.4487933483816846 Iter. 6: Coupled cluster CC2 energy : -460.4487948951002636 Iter. 7: Coupled cluster CC2 energy : -460.4487944335821226 Iter. 8: Coupled cluster CC2 energy : -460.4487943917434905 Iter. 9: Coupled cluster CC2 energy : -460.4487944135240127 Iter. 10: Coupled cluster CC2 energy : -460.4487944153087255 CC2 energy converged to within 0.10D-07 is -460.448794415309 Final 2-norm of the CC vector function: 1.43342163D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0901803316 Total MP2 energy: -460.4473150840 Total CC2 energy: -460.4487944153 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4024680822 10.9517136167 2 0.5047644613 13.7353396923 3 0.5427190085 14.7681354593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.046326333120248 @@ 1 2 -459.944029953997813 @@ 1 3 -459.906075406774050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution : 3.0888 % ||T1||/||T2|| : 5.6014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.929757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.048286 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041878 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.036374 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.035581 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.035581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1457 % Double Excitation Contribution : 2.8543 % ||T1||/||T2|| : 5.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.679811 | | 3 3 | 1 2 | 285 | | 0.679811 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047119 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3668 % Double Excitation Contribution : 3.6332 % ||T1||/||T2|| : 5.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.220136 | | 1 1 | 2 5 | 174 | | -0.569207 | | 1 1 | 3 5 | 175 | | 0.383019 | | 2 2 | 1 2 | 239 | | 0.414356 | | 2 2 | 2 2 | 240 | | -0.210741 | | 3 3 | 1 2 | 285 | | 0.414356 | | 3 3 | 2 2 | 286 | | -0.210741 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.043817 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.043817 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.046600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038122 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2801694796 7.6237993520 2 0.4710814187 12.8187774773 3 0.4909325496 13.3589542278 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.168624935756270 @@ 1 2 -459.977712996648620 @@ 1 3 -459.957861865729512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4250 % Double Excitation Contribution (+/-): 0.1595 % / 0.4156 % ||T1||/||T2|| : 13.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.896522 | | 1 1 | 2 5 | 174 | | -0.342249 | | 1 1 | 4 5 | 176 | | -0.241143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2150 % Double Excitation Contribution (+/-): 0.3030 % / 0.4820 % ||T1||/||T2|| : 11.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.658467 | | 2 2 | 2 2 | 240 | | -0.209740 | | 3 3 | 1 2 | 285 | | 0.658467 | | 3 3 | 2 2 | 286 | | -0.209740 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0636 % Double Excitation Contribution (+/-): 0.2565 % / 0.6799 % ||T1||/||T2|| : 10.2855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.669341 | | 2 2 | 2 2 | 240 | | -0.201346 | | 3 3 | 1 2 | 285 | | -0.669341 | | 3 3 | 2 2 | 286 | | 0.201346 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.034952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019354 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2369831045 6.4486383073 2 0.4267154922 11.6115192058 3 0.4699716820 12.7885800065 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.211811310826192 @@ 2 2 -460.022078923137030 @@ 2 3 -459.978822733315724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0231 % Double Excitation Contribution : 3.9769 % ||T1||/||T2|| : 4.9138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.932780 | | 1 2 | 2 2 | 160 | | -0.228125 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.084351 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.041667 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.046960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0864 % Double Excitation Contribution : 3.9136 % ||T1||/||T2|| : 4.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.210216 | | 1 2 | 2 2 | 160 | | 0.889589 | | 1 2 | 3 2 | 161 | | -0.320419 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047450 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064864 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4290 % Double Excitation Contribution : 3.5710 % ||T1||/||T2|| : 5.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.305355 | | 1 2 | 3 2 | 161 | | 0.923143 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.039005 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.070657 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.053424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037794 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159668236 5.8767562147 2 0.4086750849 11.1206147518 3 0.4610684253 12.5463100689 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.232827591667444 @@ 2 2 -460.040119330427103 @@ 2 3 -459.987725989972546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9661 % Double Excitation Contribution (+/-): 0.2266 % / 0.8072 % ||T1||/||T2|| : 9.7838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.931207 | | 1 2 | 2 2 | 160 | | -0.268970 | | 1 2 | 4 2 | 162 | | -0.204502 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.035185 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8889 % Double Excitation Contribution (+/-): 0.3245 % / 0.7866 % ||T1||/||T2|| : 9.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.231872 | | 1 2 | 2 2 | 160 | | 0.865897 | | 1 2 | 3 2 | 161 | | -0.382888 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022481 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028893 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.029757 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8350 % Double Excitation Contribution (+/-): 0.3397 % / 0.8253 % ||T1||/||T2|| : 9.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.355992 | | 1 2 | 3 2 | 161 | | 0.910200 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029372 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.023281 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021587 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2369831045 6.4486383073 2 0.4267154922 11.6115192058 3 0.4699716820 12.7885800065 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.211811310826135 @@ 3 2 -460.022078923137030 @@ 3 3 -459.978822733315667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0231 % Double Excitation Contribution : 3.9769 % ||T1||/||T2|| : 4.9138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.932780 | | 1 3 | 2 2 | 182 | | -0.228125 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.046960 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.084351 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.041667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0864 % Double Excitation Contribution : 3.9136 % ||T1||/||T2|| : 4.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.210216 | | 1 3 | 2 2 | 182 | | 0.889589 | | 1 3 | 3 2 | 183 | | -0.320419 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047450 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069750 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4290 % Double Excitation Contribution : 3.5710 % ||T1||/||T2|| : 5.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.305355 | | 1 3 | 3 2 | 183 | | 0.923143 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.039005 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.053424 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.070657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037794 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159668236 5.8767562147 2 0.4086750849 11.1206147518 3 0.4610684253 12.5463100689 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.232827591667444 @@ 3 2 -460.040119330427046 @@ 3 3 -459.987725989972489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9661 % Double Excitation Contribution (+/-): 0.2266 % / 0.8072 % ||T1||/||T2|| : 9.7838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.931207 | | 1 3 | 2 2 | 182 | | -0.268970 | | 1 3 | 4 2 | 184 | | -0.204502 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025021 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.035185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8889 % Double Excitation Contribution (+/-): 0.3245 % / 0.7866 % ||T1||/||T2|| : 9.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.231872 | | 1 3 | 2 2 | 182 | | 0.865897 | | 1 3 | 3 2 | 183 | | -0.382888 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022481 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022033 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028893 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.029757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8350 % Double Excitation Contribution (+/-): 0.3397 % / 0.8253 % ||T1||/||T2|| : 9.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.355992 | | 1 3 | 3 2 | 183 | | 0.910200 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.023281 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026096 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5047643597 13.7353369284 2 0.5073005892 13.8043512436 3 0.5497308504 14.9589373835 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.944030055567737 @@ 4 2 -459.941493826075941 @@ 4 3 -459.899063564866026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6526 % Double Excitation Contribution : 3.3474 % ||T1||/||T2|| : 5.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.678081 | | 3 2 | 1 2 | 79 | | 0.678084 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050233 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043764 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043764 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8007 % Double Excitation Contribution : 3.1993 % ||T1||/||T2|| : 5.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.671115 | | 3 2 | 1 2 | 79 | | -0.671113 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041107 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041107 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041107 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9811 % Double Excitation Contribution : 3.0189 % ||T1||/||T2|| : 5.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.666278 | | 3 2 | 2 2 | 80 | | 0.666264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008576 | | 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | 0.007582 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008576 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010212 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.007022 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008491 | | 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | -0.007582 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010213 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.007022 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008492 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009651 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011123 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027901 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011612 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.011858 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027901 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.011858 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.014481 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014482 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008512 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027902 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.011859 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014482 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009651 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008512 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011123 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027902 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011613 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.011858 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.014482 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.014838 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.009641 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007169 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007168 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.014838 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.014839 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.014838 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.009641 | | 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.007168 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.009641 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.009641 | | 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007169 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008197 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.008466 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.028180 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014770 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.011107 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017281 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008739 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009533 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.008197 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022094 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012613 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010155 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.008017 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011205 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.008196 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009054 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011505 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008810 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014627 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007383 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.012423 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030414 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009531 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015066 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011505 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007126 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.007638 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008493 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014627 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007383 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008197 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.012423 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012364 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009060 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014627 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.007849 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.007383 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021253 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009531 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012860 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011505 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.007258 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011505 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.008467 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.012423 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.012423 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.007383 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.028181 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014770 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.011107 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017280 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008740 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009533 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.008197 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015067 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011505 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007126 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022094 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012613 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010155 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.007258 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011505 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011505 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008810 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021253 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009531 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.007638 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008493 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012364 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009061 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014627 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.007849 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012861 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011505 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030414 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009531 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.008017 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011205 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.008197 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.006950 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4909317077 13.3589313194 2 0.5086662406 13.8415125069 3 0.5276916073 14.3592190700 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.957862707597769 @@ 4 2 -459.940128174733388 @@ 4 3 -459.921102808029559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0636 % Double Excitation Contribution (+/-): 0.2565 % / 0.6799 % ||T1||/||T2|| : 10.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669339 | | 2 3 | 2 2 | 126 | | -0.201361 | | 3 2 | 1 2 | 79 | | 0.669338 | | 3 2 | 2 2 | 80 | | -0.201356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.008590 | | 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004027 | | 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.004490 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.005028 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.005028 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.008590 | | 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004027 | | 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.004490 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004191 | | 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.005183 | | 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.010786 | | 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.005422 | | 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.004464 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.007654 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.012595 | | 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.006730 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.003995 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.003986 | | 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005178 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.007654 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.012595 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.003995 | | 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.006730 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004192 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.003986 | | 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.005183 | | 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005178 | | 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.010786 | | 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.005422 | | 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004464 | | 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004888 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005397 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.008104 | | 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004888 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004205 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005640 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006508 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005397 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009627 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.008103 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005049 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004205 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.013242 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.016096 | | 4 1 1 1 | 1 36 2 4 | 12 165 | (+) 73849 | 0.003893 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009123 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009720 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.008153 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.010321 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004668 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005021 | | 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.003880 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008782 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008228 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004577 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004661 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004189 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005094 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006523 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.003966 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004559 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004027 | | 4 1 1 1 | 4 43 2 4 | 15 172 | (-) 74881 | 0.003935 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019051 | | 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.009388 | | 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | 0.004378 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | -0.004393 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.008407 | | 2 1 3 1 | 15 35 1 4 | 116 164 | (+) 73806 | -0.004095 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005806 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005588 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (+) 73808 | 0.004681 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.005444 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.005917 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.006887 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.005331 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004546 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015900 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.010653 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008693 | | 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | -0.005109 | | 2 1 3 1 | 7 36 2 4 | 131 165 | (+) 73968 | -0.004572 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.013241 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.016095 | | 4 2 1 2 | 11 23 2 2 | 22 261 | (+) 87971 | 0.003893 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009123 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009720 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.008153 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.010322 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004668 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005021 | | 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.003880 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015900 | | 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008693 | | 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | -0.005109 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | -0.004394 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.008407 | | 2 2 3 2 | 2 22 2 2 | 126 260 | (+) 87928 | -0.004095 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005806 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005589 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (+) 87930 | 0.004681 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.005444 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.005917 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.006887 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.005331 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004546 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019051 | | 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.009388 | | 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | 0.004378 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008782 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008229 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004577 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004661 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004190 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005094 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006524 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.003966 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004560 | | 4 3 1 3 | 11 17 4 1 | 44 278 | (+) 90492 | 0.004572 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004027 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.010653 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (-) 88957 | 0.003935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.003871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9278 % Double Excitation Contribution (+/-): 0.2713 % / 0.8009 % ||T1||/||T2|| : 9.6056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.680896 | | 3 2 | 1 2 | 79 | | 0.680897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024162 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.2191 % / 0.6054 % ||T1||/||T2|| : 10.9675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.660141 | | 3 2 | 2 2 | 80 | | 0.660129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004125 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004066 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004125 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004965 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004109 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004066 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004965 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004109 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003774 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004026 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008573 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005072 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005819 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012982 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005750 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004665 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004642 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006591 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004394 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003774 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005820 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012982 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005751 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006591 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004665 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004395 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004026 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008574 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004642 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005072 | | 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.003682 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.004697 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004490 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007732 | | 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.003683 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007023 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007731 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004681 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004740 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004490 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005357 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004740 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004071 | | 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | 0.003712 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.004697 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003637 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004479 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.014279 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.012913 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007495 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006801 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005323 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007627 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008071 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004239 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004564 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.004017 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005964 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010020 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.004034 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005719 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.004609 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003924 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004190 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003841 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003841 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006337 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014317 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003644 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006731 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004127 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.003825 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004132 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005642 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007520 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005888 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004346 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006265 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007184 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.003782 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.003648 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010203 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003904 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003669 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004222 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006195 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.005673 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003637 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004479 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005644 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006341 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.003648 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.014277 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.012910 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007496 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006800 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005323 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007627 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008072 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004239 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004564 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.004017 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006731 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004127 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005966 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010023 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.004035 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005721 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.004609 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007520 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010203 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003904 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.003825 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004132 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005889 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004346 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006266 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007184 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.003782 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006195 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.005674 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014317 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003644 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003924 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003670 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004191 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004222 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003841 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.003632 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4487944153087255 Iter. 1: Coupled cluster CCSD energy : -460.4578126209868287 Iter. 2: Coupled cluster CCSD energy : -460.4631767287288540 Iter. 3: Coupled cluster CCSD energy : -460.4631464275175290 Iter. 4: Coupled cluster CCSD energy : -460.4631237036527978 Iter. 5: Coupled cluster CCSD energy : -460.4631399972473673 Iter. 6: Coupled cluster CCSD energy : -460.4631411001714127 Iter. 7: Coupled cluster CCSD energy : -460.4631405142870335 Iter. 8: Coupled cluster CCSD energy : -460.4631407868170072 Iter. 9: Coupled cluster CCSD energy : -460.4631407557412786 Iter. 10: Coupled cluster CCSD energy : -460.4631407317754110 Iter. 11: Coupled cluster CCSD energy : -460.4631407314031435 CCSD energy converged to within 0.10D-07 is -460.463140731403 Final 2-norm of the CC vector function: 2.81953307D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0901803316 Total RSTAR energy: -460.4487944153 Total CCSD energy: -460.4631407314 +--------------------------------------------+ ! 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: 108415 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 0.4001501895 10.8886405475 2 0.5017223735 13.6525602716 3 0.5410069090 14.7215468607 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.062990541927093 @@ 1 2 -459.961418357918944 @@ 1 3 -459.922133822416413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4056 % Double Excitation Contribution : 4.5944 % ||T1||/||T2|| : 4.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.916327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.071051 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048385 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1849 % Double Excitation Contribution : 3.8151 % ||T1||/||T2|| : 5.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.674786 | | 3 3 | 1 2 | 285 | | 0.674786 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.051101 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1631 % Double Excitation Contribution : 4.8369 % ||T1||/||T2|| : 4.4356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.219952 | | 1 1 | 2 5 | 174 | | -0.602869 | | 1 1 | 3 5 | 175 | | 0.397875 | | 2 2 | 1 2 | 239 | | 0.370310 | | 2 2 | 2 2 | 240 | | -0.218190 | | 3 3 | 1 2 | 285 | | 0.370310 | | 3 3 | 2 2 | 286 | | -0.218190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.013483 | | 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.015609 | | 1 1 1 1 | 4 1 5 4 | 176 130 | 15530 | 0.012910 | | 1 1 1 1 | 3 2 4 4 | 132 131 | 8777 | 0.009773 | | 1 1 1 1 | 2 2 5 4 | 174 131 | 15182 | 0.037414 | | 1 1 1 1 | 3 2 5 4 | 175 131 | 15356 | -0.013548 | | 1 1 1 1 | 6 2 5 4 | 178 131 | 15884 | -0.016609 | | 1 1 1 1 | 2 3 5 4 | 174 132 | 15183 | -0.024183 | | 1 1 1 1 | 3 3 5 4 | 175 132 | 15357 | 0.011158 | | 1 1 1 1 | 2 6 5 4 | 174 135 | 15186 | -0.014500 | | 1 1 1 1 | 2 7 5 4 | 174 136 | 15187 | 0.009582 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.042517 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.037667 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.019460 | | 1 1 1 1 | 7 1 5 5 | 179 173 | 16104 | -0.009110 | | 1 1 1 1 | 8 1 5 5 | 180 173 | 16283 | 0.016401 | | 1 1 1 1 | 9 1 5 5 | 181 173 | 16463 | -0.022848 | | 1 1 1 1 | 10 1 5 5 | 182 173 | 16644 | 0.014240 | | 1 1 1 1 | 3 2 5 5 | 175 174 | 15399 | -0.009679 | | 1 1 1 1 | 4 2 5 5 | 176 174 | 15574 | -0.018984 | | 1 1 1 1 | 6 2 5 5 | 178 174 | 15927 | -0.013926 | | 1 1 1 1 | 13 2 5 5 | 185 174 | 17194 | 0.009323 | | 1 1 1 1 | 3 3 5 5 | 175 175 | 15400 | -0.014574 | | 1 1 1 1 | 9 3 5 5 | 181 175 | 16465 | 0.013640 | | 1 1 1 1 | 6 4 5 5 | 178 176 | 15929 | -0.015318 | | 1 1 1 1 | 9 4 5 5 | 181 176 | 16466 | 0.008850 | | 2 1 2 1 | 1 1 2 4 | 239 130 | 28571 | -0.009703 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.026334 | | 2 1 2 1 | 3 2 2 4 | 241 131 | 29051 | 0.012177 | | 2 1 2 1 | 5 2 2 4 | 243 131 | 29534 | -0.013707 | | 2 1 2 1 | 2 3 2 4 | 240 132 | 28812 | 0.012850 | | 2 1 2 1 | 5 3 2 4 | 243 132 | 29535 | 0.009981 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.042393 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.021425 | | 2 1 2 1 | 1 2 2 5 | 239 174 | 28615 | -0.021511 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | -0.013838 | | 2 1 2 1 | 4 2 2 5 | 242 174 | 29335 | -0.012888 | | 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | 0.010291 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.014539 | | 2 1 2 1 | 4 3 2 5 | 242 175 | 29336 | 0.011579 | | 2 1 2 1 | 1 4 2 5 | 239 176 | 28617 | 0.016170 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014947 | | 3 1 3 1 | 1 1 2 4 | 285 130 | 40600 | -0.009703 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.026334 | | 3 1 3 1 | 3 2 2 4 | 287 131 | 41172 | 0.012177 | | 3 1 3 1 | 5 2 2 4 | 289 131 | 41747 | -0.013707 | | 3 1 3 1 | 2 3 2 4 | 286 132 | 40887 | 0.012850 | | 3 1 3 1 | 5 3 2 4 | 289 132 | 41748 | 0.009981 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.042393 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.021425 | | 3 1 3 1 | 1 2 2 5 | 285 174 | 40644 | -0.021511 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013838 | | 3 1 3 1 | 4 2 2 5 | 288 174 | 41502 | -0.012888 | | 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.010291 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014539 | | 3 1 3 1 | 4 3 2 5 | 288 175 | 41503 | 0.011579 | | 3 1 3 1 | 1 4 2 5 | 285 176 | 40646 | 0.016170 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.014947 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.026781 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.009464 | | 2 2 2 2 | 4 1 2 2 | 242 239 | 29400 | 0.009169 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.009653 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.009145 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.037550 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.026781 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.009464 | | 3 3 3 3 | 4 1 2 2 | 288 285 | 41613 | 0.009169 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.009653 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.009145 | | 2 2 1 1 | 2 1 5 4 | 94 70 | 51719 | 0.013062 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.009135 | | 2 2 1 1 | 2 1 5 5 | 94 93 | 51742 | -0.018802 | | 2 2 1 1 | 7 2 5 5 | 99 94 | 52223 | 0.009051 | | 1 2 2 1 | 5 1 2 4 | 163 70 | 60551 | 0.013241 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.014765 | | 1 2 2 1 | 1 1 2 5 | 159 93 | 59932 | -0.012745 | | 1 2 2 1 | 2 1 2 5 | 160 93 | 60091 | -0.014135 | | 1 2 2 1 | 3 1 2 5 | 161 93 | 60251 | 0.009438 | | 1 2 2 1 | 4 1 2 5 | 162 93 | 60412 | 0.011027 | | 1 2 2 1 | 5 1 2 5 | 163 93 | 60574 | -0.018096 | | 1 2 2 1 | 1 2 2 5 | 159 94 | 59933 | 0.014880 | | 1 2 2 1 | 2 3 2 5 | 160 95 | 60093 | -0.013573 | | 1 2 2 1 | 3 3 2 5 | 161 95 | 60253 | 0.009279 | | 1 2 2 1 | 2 7 2 5 | 160 99 | 60097 | 0.009175 | | 4 2 3 1 | 1 1 2 4 | 213 70 | 69926 | -0.013241 | | 4 2 3 1 | 1 1 2 5 | 213 93 | 69949 | 0.018096 | | 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | 0.016523 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012397 | | 1 1 2 2 | 6 1 2 2 | 164 159 | 60803 | -0.009406 | | 1 1 2 2 | 4 2 2 2 | 162 160 | 60479 | -0.013803 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.014991 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.017578 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.009192 | | 4 1 3 2 | 1 1 2 2 | 213 159 | 70015 | -0.012397 | | 4 1 3 2 | 1 2 2 2 | 213 160 | 70016 | -0.014991 | | 4 1 3 2 | 1 3 2 2 | 213 161 | 70017 | 0.017578 | | 4 4 3 3 | 2 1 2 2 | 214 213 | 70282 | 0.009192 | | 3 3 1 1 | 2 1 5 4 | 94 70 | 76695 | 0.013062 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.009135 | | 3 3 1 1 | 2 1 5 5 | 94 93 | 76718 | -0.018802 | | 3 3 1 1 | 7 2 5 5 | 99 94 | 77199 | 0.009051 | | 4 3 2 1 | 1 1 2 4 | 127 70 | 80325 | -0.013241 | | 4 3 2 1 | 1 1 2 5 | 127 93 | 80348 | 0.018096 | | 1 3 3 1 | 5 1 2 4 | 185 70 | 89344 | -0.013241 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014765 | | 1 3 3 1 | 1 1 2 5 | 181 93 | 88637 | -0.012745 | | 1 3 3 1 | 2 1 2 5 | 182 93 | 88818 | -0.014135 | | 1 3 3 1 | 3 1 2 5 | 183 93 | 89000 | 0.009438 | | 1 3 3 1 | 4 1 2 5 | 184 93 | 89183 | 0.011027 | | 1 3 3 1 | 5 1 2 5 | 185 93 | 89367 | 0.018096 | | 1 3 3 1 | 1 2 2 5 | 181 94 | 88638 | 0.014880 | | 1 3 3 1 | 2 3 2 5 | 182 95 | 88820 | -0.013573 | | 1 3 3 1 | 3 3 2 5 | 183 95 | 89002 | 0.009279 | | 1 3 3 1 | 2 7 2 5 | 182 99 | 88824 | 0.009175 | | 4 4 2 2 | 2 1 2 2 | 128 127 | 80509 | 0.009192 | | 1 4 3 2 | 1 1 2 2 | 181 127 | 88671 | -0.012397 | | 1 4 3 2 | 2 1 2 2 | 182 127 | 88852 | -0.014991 | | 1 4 3 2 | 3 1 2 2 | 183 127 | 89034 | 0.017578 | | 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.016523 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.012397 | | 1 1 3 3 | 6 1 2 2 | 186 181 | 89640 | -0.009406 | | 1 1 3 3 | 4 2 2 2 | 184 182 | 89272 | -0.013803 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.014991 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.017578 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.009192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.008797 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.2780239707 7.5654170873 2 0.4690149710 12.7625465759 3 0.4884747569 13.2920742867 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.185116760665380 @@ 1 2 -459.994125760408963 @@ 1 3 -459.974665974509094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2329 % Double Excitation Contribution (+/-): 0.1625 % / 0.6046 % ||T1||/||T2|| : 11.3738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.894253 | | 1 1 | 2 5 | 174 | | -0.344826 | | 1 1 | 4 5 | 176 | | -0.242836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.021183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0399 % Double Excitation Contribution (+/-): 0.3106 % / 0.6495 % ||T1||/||T2|| : 10.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.650475 | | 2 2 | 2 2 | 240 | | -0.231648 | | 3 3 | 1 2 | 285 | | 0.650475 | | 3 3 | 2 2 | 286 | | -0.231648 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019970 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019970 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8711 % Double Excitation Contribution (+/-): 0.2265 % / 0.9024 % ||T1||/||T2|| : 9.3585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665025 | | 2 2 | 2 2 | 240 | | -0.212141 | | 3 3 | 1 2 | 285 | | -0.665025 | | 3 3 | 2 2 | 286 | | 0.212141 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.2321877304 6.3181495400 2 0.4251373984 11.5685770898 3 0.4691115347 12.7651742094 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.230953001029832 @@ 2 2 -460.038003333007737 @@ 2 3 -459.994029196653401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6351 % Double Excitation Contribution : 6.3649 % ||T1||/||T2|| : 3.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.915654 | | 1 2 | 2 2 | 160 | | -0.241070 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.052543 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.121418 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.061076 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.054874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193530 Printed all double excitations greater than 0.050458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0922 % Double Excitation Contribution : 4.9078 % ||T1||/||T2|| : 4.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.228037 | | 1 2 | 2 2 | 160 | | 0.866308 | | 1 2 | 3 2 | 161 | | -0.353526 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.072701 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6926 % Double Excitation Contribution : 4.3074 % ||T1||/||T2|| : 4.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.332990 | | 1 2 | 3 2 | 161 | | 0.906717 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073650 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041509 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.2129173792 5.7937766091 2 0.4072180950 11.0809680397 3 0.4605657554 12.5326317253 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.250223352250828 @@ 2 2 -460.055922636423645 @@ 2 3 -460.002574975960158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5170 % Double Excitation Contribution (+/-): 0.1826 % / 1.3004 % ||T1||/||T2|| : 8.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.924693 | | 1 2 | 2 2 | 160 | | -0.279897 | | 1 2 | 4 2 | 162 | | -0.208386 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.051421 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.028943 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.025825 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7232 % Double Excitation Contribution (+/-): 0.2711 % / 1.0058 % ||T1||/||T2|| : 8.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.241087 | | 1 2 | 2 2 | 160 | | 0.848592 | | 1 2 | 3 2 | 161 | | -0.411206 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.024056 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.036071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7133 % Double Excitation Contribution (+/-): 0.2755 % / 1.0111 % ||T1||/||T2|| : 8.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.379563 | | 1 2 | 3 2 | 161 | | 0.896520 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.024702 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030923 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.2321877304 6.3181495400 2 0.4251373984 11.5685770898 3 0.4691115347 12.7651742094 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.230953001029775 @@ 3 2 -460.038003333007623 @@ 3 3 -459.994029196653344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6351 % Double Excitation Contribution : 6.3649 % ||T1||/||T2|| : 3.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.915654 | | 1 3 | 2 2 | 182 | | -0.241070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.052543 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.121418 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.061076 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.054874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193530 Printed all double excitations greater than 0.050458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0922 % Double Excitation Contribution : 4.9078 % ||T1||/||T2|| : 4.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.228037 | | 1 3 | 2 2 | 182 | | 0.866308 | | 1 3 | 3 2 | 183 | | -0.353526 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070239 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.072701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6926 % Double Excitation Contribution : 4.3074 % ||T1||/||T2|| : 4.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.332990 | | 1 3 | 3 2 | 183 | | 0.906717 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051477 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041509 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.2129173792 5.7937766091 2 0.4072180950 11.0809680397 3 0.4605657554 12.5326317253 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.250223352250828 @@ 3 2 -460.055922636423531 @@ 3 3 -460.002574975960101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5170 % Double Excitation Contribution (+/-): 0.1826 % / 1.3004 % ||T1||/||T2|| : 8.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.924693 | | 1 3 | 2 2 | 182 | | -0.279897 | | 1 3 | 4 2 | 184 | | -0.208386 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026516 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.051421 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.028943 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.025825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7232 % Double Excitation Contribution (+/-): 0.2711 % / 1.0058 % ||T1||/||T2|| : 8.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.241087 | | 1 3 | 2 2 | 182 | | 0.848592 | | 1 3 | 3 2 | 183 | | -0.411206 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.024056 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.036071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7133 % Double Excitation Contribution (+/-): 0.2755 % / 1.0111 % ||T1||/||T2|| : 8.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.379563 | | 1 3 | 3 2 | 183 | | 0.896520 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.024702 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025985 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022686 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5017221827 13.6525550798 2 0.5040317070 13.7154004332 3 0.5446855775 14.8216485222 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.961418548713141 @@ 4 2 -459.959109024400789 @@ 4 3 -459.918455153932882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6156 % Double Excitation Contribution : 4.3844 % ||T1||/||T2|| : 4.6699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.672786 | | 3 2 | 1 2 | 79 | | 0.672786 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056117 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045782 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045782 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7862 % Double Excitation Contribution : 4.2138 % ||T1||/||T2|| : 4.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664737 | | 3 2 | 1 2 | 79 | | -0.664737 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042736 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042736 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042736 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7395 % Double Excitation Contribution : 4.2605 % ||T1||/||T2|| : 4.7404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.657940 | | 3 2 | 2 2 | 80 | | 0.657943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008426 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008426 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009868 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.008820 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010239 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009868 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.008820 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010239 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013029 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012941 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032947 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014692 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.015684 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032947 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015684 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.008478 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.008478 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.017333 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017333 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011662 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032947 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.008478 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015684 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017333 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013029 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011662 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012940 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032947 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.008478 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014692 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.015684 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.017333 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.024463 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.008968 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011267 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.010453 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009132 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.024463 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009132 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.024463 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009132 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.008968 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.008968 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011267 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011267 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.024463 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.008968 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011267 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.010453 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.010453 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.010453 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009132 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010959 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.009869 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.027430 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014004 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010903 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018021 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008741 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.011267 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.010959 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.023083 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013004 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011145 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.010562 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009751 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016017 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009599 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021069 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011535 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.014141 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035874 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017373 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016017 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009885 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.008968 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009013 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021069 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011535 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010959 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.014141 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009792 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016852 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009202 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009004 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.008674 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021069 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009558 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.011535 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020396 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012550 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016017 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016017 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.009869 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.014141 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009792 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.014141 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.011535 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.027430 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014004 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010903 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018021 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008741 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.011267 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.010959 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017373 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016017 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009885 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.023083 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013004 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011145 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016017 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016017 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009599 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020396 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.008968 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009013 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016852 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009202 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009004 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.008674 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021069 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009557 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012550 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016017 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035874 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.010562 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.008256 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.4884750540 13.2920823715 2 0.5050296245 13.7425551498 3 0.5240266425 14.2594903040 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.974665677397979 @@ 4 2 -459.958111106899821 @@ 4 3 -459.939114088950703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8711 % Double Excitation Contribution (+/-): 0.2264 % / 0.9025 % ||T1||/||T2|| : 9.3585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665024 | | 2 3 | 2 2 | 126 | | -0.212140 | | 3 2 | 1 2 | 79 | | 0.665024 | | 3 2 | 2 2 | 80 | | -0.212139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009372 | | 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.005045 | | 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005708 | | 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004665 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004635 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004665 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004635 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009372 | | 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.005045 | | 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005708 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005052 | | 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.006462 | | 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.011192 | | 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.006271 | | 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.006157 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.006862 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.014303 | | 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.008383 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.005456 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004800 | | 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005989 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.006862 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.014303 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.005456 | | 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.008383 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005052 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004800 | | 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.006462 | | 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005989 | | 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.011192 | | 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.006271 | | 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.006157 | | 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004802 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005451 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006125 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.010264 | | 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004802 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005400 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005747 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005451 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006632 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006125 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009042 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.010264 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005296 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005400 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.012549 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.018584 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008925 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.010124 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.007846 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.011975 | | 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | -0.004349 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004322 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005208 | | 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004887 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011631 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008282 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004994 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004265 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005742 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004682 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006731 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004798 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020185 | | 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010437 | | 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | 0.005626 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004404 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.010404 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005199 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005860 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.006502 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.004892 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.009678 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.005008 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004569 | | 2 1 3 1 | 1 35 2 4 | 125 164 | (-) 73815 | -0.005267 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016028 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009087 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008748 | | 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | -0.006545 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004384 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.012549 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.018584 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008925 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.010124 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.007846 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.011975 | | 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | -0.004349 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004322 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005208 | | 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004887 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016028 | | 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008748 | | 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | -0.006545 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.010404 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005199 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005860 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.006502 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.004892 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.009678 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.005008 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004569 | | 2 2 3 2 | 11 22 2 2 | 135 260 | (-) 87937 | 0.005267 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020185 | | 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010437 | | 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | 0.005626 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011631 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008282 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004994 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004265 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005742 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004682 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006731 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004798 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004384 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004404 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.004250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6853 % Double Excitation Contribution (+/-): 0.2359 % / 1.0789 % ||T1||/||T2|| : 8.6638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.678740 | | 3 2 | 1 2 | 79 | | 0.678740 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026982 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9363 % Double Excitation Contribution (+/-): 0.1831 % / 0.8805 % ||T1||/||T2|| : 9.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.207397 | | 2 3 | 2 2 | 126 | | 0.655351 | | 3 2 | 1 2 | 79 | | 0.207397 | | 3 2 | 2 2 | 80 | | 0.655351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004205 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005269 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004324 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005111 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004205 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005269 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004324 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005111 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004383 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.004851 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004776 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009150 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006320 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005519 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016422 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007918 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004454 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.009088 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005358 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008205 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007768 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004383 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005519 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016422 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004454 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007918 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008205 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.004851 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.009088 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007768 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004776 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009150 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005358 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006320 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005150 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004516 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.013707 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.004911 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004715 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006337 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004831 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.013707 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004715 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005721 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006337 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005298 | | 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.004295 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004516 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005037 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005298 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.004911 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004365 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005150 | | 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.004295 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005467 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.012404 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.013099 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006424 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006741 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005404 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006759 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008792 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004406 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005582 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005417 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004679 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010914 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006155 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005218 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004232 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007369 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016786 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007635 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005599 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004636 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004562 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006381 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005669 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008447 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004588 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004685 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.004236 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006205 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010843 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.004771 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005704 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010367 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006343 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008121 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005467 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006381 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007369 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005704 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.012404 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.013100 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006424 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006741 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005404 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006759 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008792 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004406 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005582 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005417 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007635 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005599 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004679 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010914 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006155 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005218 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005669 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010367 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004636 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004562 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008447 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004588 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004685 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.004236 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006205 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010843 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.004771 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006343 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008121 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016786 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.004125 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4631407314031435 Iter. 1: Coupled cluster CC3 energy : -460.4746505401217860 Iter. 2: Coupled cluster CC3 energy : -460.4750241125597654 Iter. 3: Coupled cluster CC3 energy : -460.4752645671512141 Iter. 4: Coupled cluster CC3 energy : -460.4752816796962520 Iter. 5: Coupled cluster CC3 energy : -460.4752748530183908 Iter. 6: Coupled cluster CC3 energy : -460.4752752613400730 Iter. 7: Coupled cluster CC3 energy : -460.4752756707995900 Iter. 8: Coupled cluster CC3 energy : -460.4752755412548026 Iter. 9: Coupled cluster CC3 energy : -460.4752755403515607 CC3 energy converged to within 0.10D-07 is -460.475275540352 Final 2-norm of the CC vector function: 7.06886801D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0901803316 Total RSTAR energy: -460.4631407314 Total CC3 energy: -460.4752755404 +--------------------------------------------+ ! 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: 108415 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= 0.541007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3967474173 10.7960464060 2 0.4994193777 13.5898925682 3 0.5380565200 14.6412626930 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.078528123068395 @@ 1 2 -459.975856162662524 @@ 1 3 -459.937219020327518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3634 % Double Excitation Contribution : 5.6366 % ||T1||/||T2|| : 4.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.913895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084765 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053842 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2437 % Double Excitation Contribution : 4.7563 % ||T1||/||T2|| : 4.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.671635 | | 3 3 | 1 2 | 285 | | 0.671635 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044832 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044832 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058080 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7515 % Double Excitation Contribution : 6.2485 % ||T1||/||T2|| : 3.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.218080 | | 1 1 | 2 5 | 174 | | -0.587412 | | 1 1 | 3 5 | 175 | | 0.396995 | | 2 2 | 1 2 | 239 | | 0.381098 | | 2 2 | 2 2 | 240 | | -0.205311 | | 3 3 | 1 2 | 285 | | 0.381098 | | 3 3 | 2 2 | 286 | | -0.205311 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.054717 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049994 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= 0.538057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396752 10.796168 2 0.499420 13.589901 3 0.538057 14.641289 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 -459.937218042271979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3634 % Double Excitation Contribution : 5.6366 % ||T1||/||T2|| : 4.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.913895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084765 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053842 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2437 % Double Excitation Contribution : 4.7563 % ||T1||/||T2|| : 4.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.671635 | | 3 3 | 1 2 | 285 | | 0.671635 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044832 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044832 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058080 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7515 % Double Excitation Contribution : 6.2485 % ||T1||/||T2|| : 3.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.218061 | | 1 1 | 2 5 | 174 | | -0.587413 | | 1 1 | 3 5 | 175 | | 0.396995 | | 2 2 | 1 2 | 239 | | 0.381101 | | 2 2 | 2 2 | 240 | | -0.205314 | | 3 3 | 1 2 | 285 | | 0.381101 | | 3 3 | 2 2 | 286 | | -0.205314 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.054716 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.054716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049994 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= 0.499420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396839 10.798530 2 0.499469 13.591231 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.975806960330772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3811 % Double Excitation Contribution : 5.6189 % ||T1||/||T2|| : 4.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.913952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084546 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053753 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2628 % Double Excitation Contribution : 4.7372 % ||T1||/||T2|| : 4.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.671746 | | 3 3 | 1 2 | 285 | | 0.671746 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044618 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044618 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057944 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043530 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397057 10.804459 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397056 10.804451 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.078219273613456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4232 % Double Excitation Contribution : 5.5768 % ||T1||/||T2|| : 4.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.914095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084005 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053536 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.047230 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.488475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785334736 7.5792813657 2 0.4679934858 12.7347505509 3 0.4868286267 13.2472808057 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.196742066741706 @@ 1 2 -460.007282054512871 @@ 1 3 -459.988446913644339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1956 % / 0.7158 % ||T1||/||T2|| : 10.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.894434 | | 1 1 | 2 5 | 174 | | -0.343557 | | 1 1 | 4 5 | 176 | | -0.241790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.4049 % / 0.7960 % ||T1||/||T2|| : 9.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.650606 | | 2 2 | 2 2 | 240 | | -0.229289 | | 3 3 | 1 2 | 285 | | 0.650606 | | 3 3 | 2 2 | 286 | | -0.229289 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024513 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024513 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.2909 % / 1.1360 % ||T1||/||T2|| : 8.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665972 | | 2 2 | 2 2 | 240 | | -0.205916 | | 3 3 | 1 2 | 285 | | -0.665972 | | 3 3 | 2 2 | 286 | | 0.205916 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023891 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= 0.486829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278533 7.579275 2 0.467992 12.734713 3 0.486827 13.247238 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.988448468832132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1956 % / 0.7158 % ||T1||/||T2|| : 10.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.894434 | | 1 1 | 2 5 | 174 | | -0.343557 | | 1 1 | 4 5 | 176 | | -0.241790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.4049 % / 0.7960 % ||T1||/||T2|| : 9.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.650606 | | 2 2 | 2 2 | 240 | | -0.229289 | | 3 3 | 1 2 | 285 | | 0.650606 | | 3 3 | 2 2 | 286 | | -0.229289 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024513 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024513 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.2909 % / 1.1360 % ||T1||/||T2|| : 8.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665972 | | 2 2 | 2 2 | 240 | | -0.205916 | | 3 3 | 1 2 | 285 | | -0.665972 | | 3 3 | 2 2 | 286 | | 0.205916 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023891 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= 0.467992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278531 7.579201 2 0.468004 12.735045 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -460.007271216721506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1956 % / 0.7158 % ||T1||/||T2|| : 10.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.894434 | | 1 1 | 2 5 | 174 | | -0.343557 | | 1 1 | 4 5 | 176 | | -0.241790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8009 % Double Excitation Contribution (+/-): 0.4041 % / 0.7950 % ||T1||/||T2|| : 9.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.650614 | | 2 2 | 2 2 | 240 | | -0.229295 | | 3 3 | 1 2 | 285 | | 0.650614 | | 3 3 | 2 2 | 286 | | -0.229295 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024480 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024480 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021901 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278696 7.583696 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278696 7.583697 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.196579805389376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0990 % Double Excitation Contribution (+/-): 0.1930 % / 0.7080 % ||T1||/||T2|| : 10.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.894459 | | 1 1 | 2 5 | 174 | | -0.343596 | | 1 1 | 4 5 | 176 | | -0.241807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018984 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.469112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270432099 6.1781600172 2 0.4220423744 11.4843572013 3 0.4662929141 12.6884756407 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.248232330438782 @@ 2 2 -460.053233166001462 @@ 2 3 -460.008982626225873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8415 % Double Excitation Contribution : 8.1585 % ||T1||/||T2|| : 3.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.905396 | | 1 2 | 2 2 | 160 | | -0.243443 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057578 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148474 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.072127 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191668 Printed all double excitations greater than 0.057126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7200 % Double Excitation Contribution : 6.2800 % ||T1||/||T2|| : 3.8631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.231552 | | 1 2 | 2 2 | 160 | | 0.860736 | | 1 2 | 3 2 | 161 | | -0.347092 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051478 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.092196 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5112 % Double Excitation Contribution : 5.4888 % ||T1||/||T2|| : 4.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.329262 | | 1 2 | 3 2 | 161 | | 0.902420 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054528 | | 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.047569 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084562 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046856 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= 0.466293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227049 6.178314 2 0.422043 11.484364 3 0.466293 12.688485 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.008982288809420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8415 % Double Excitation Contribution : 8.1585 % ||T1||/||T2|| : 3.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.905399 | | 1 2 | 2 2 | 160 | | -0.243430 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057578 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148474 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.072127 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191668 Printed all double excitations greater than 0.057126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7200 % Double Excitation Contribution : 6.2800 % ||T1||/||T2|| : 3.8631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.231537 | | 1 2 | 2 2 | 160 | | 0.860746 | | 1 2 | 3 2 | 161 | | -0.347076 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051479 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.092198 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5113 % Double Excitation Contribution : 5.4887 % ||T1||/||T2|| : 4.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.329233 | | 1 2 | 3 2 | 161 | | 0.902432 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054527 | | 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.047569 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084564 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046856 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= 0.422043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227163 6.181429 2 0.422097 11.485834 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.053178891255357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8782 % Double Excitation Contribution : 8.1218 % ||T1||/||T2|| : 3.3634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.905633 | | 1 2 | 2 2 | 160 | | -0.243324 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057503 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.147913 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.071929 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191706 Printed all double excitations greater than 0.056997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7509 % Double Excitation Contribution : 6.2491 % ||T1||/||T2|| : 3.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.231448 | | 1 2 | 2 2 | 160 | | 0.860946 | | 1 2 | 3 2 | 161 | | -0.347077 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051227 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.091762 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049996 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227636 6.194289 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227635 6.194265 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.247640466784731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0147 % Double Excitation Contribution : 7.9853 % ||T1||/||T2|| : 3.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.906497 | | 1 2 | 2 2 | 160 | | -0.242934 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057212 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.145801 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.071183 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191849 Printed all double excitations greater than 0.056516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.460566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2095086120 5.7010193362 2 0.4051639101 11.0250708244 3 0.4581208716 12.4661030528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.265766928361302 @@ 2 2 -460.070111630300346 @@ 2 3 -460.017154668711328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1013 % Double Excitation Contribution (+/-): 0.2294 % / 1.6693 % ||T1||/||T2|| : 7.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.922027 | | 1 2 | 2 2 | 160 | | -0.281461 | | 1 2 | 4 2 | 162 | | -0.209149 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063398 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034124 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.030042 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.3764 % / 1.2975 % ||T1||/||T2|| : 7.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.244469 | | 1 2 | 2 2 | 160 | | 0.848699 | | 1 2 | 3 2 | 161 | | -0.406410 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031584 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2806 % Double Excitation Contribution (+/-): 0.3796 % / 1.3398 % ||T1||/||T2|| : 7.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.377927 | | 1 2 | 3 2 | 161 | | 0.895656 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036829 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036014 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 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= 0.458121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209508 5.700996 2 0.405160 11.024957 3 0.458117 12.465996 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.017158617439804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1013 % Double Excitation Contribution (+/-): 0.2294 % / 1.6693 % ||T1||/||T2|| : 7.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.922031 | | 1 2 | 2 2 | 160 | | -0.281450 | | 1 2 | 4 2 | 162 | | -0.209150 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063399 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034124 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.030043 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.3764 % / 1.2975 % ||T1||/||T2|| : 7.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.244456 | | 1 2 | 2 2 | 160 | | 0.848715 | | 1 2 | 3 2 | 161 | | -0.406381 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031585 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2806 % Double Excitation Contribution (+/-): 0.3796 % / 1.3398 % ||T1||/||T2|| : 7.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.377892 | | 1 2 | 3 2 | 161 | | 0.895674 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036829 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036015 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 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= 0.405160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209613 5.703872 2 0.405205 11.026185 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.070070693627429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1114 % Double Excitation Contribution (+/-): 0.2281 % / 1.6605 % ||T1||/||T2|| : 7.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.922133 | | 1 2 | 2 2 | 160 | | -0.281325 | | 1 2 | 4 2 | 162 | | -0.209102 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063117 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034026 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029966 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3366 % Double Excitation Contribution (+/-): 0.3733 % / 1.2901 % ||T1||/||T2|| : 7.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.244353 | | 1 2 | 2 2 | 160 | | 0.848837 | | 1 2 | 3 2 | 161 | | -0.406327 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031366 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025795 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209977 5.713772 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209977 5.713773 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.265298224316098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1447 % Double Excitation Contribution (+/-): 0.2243 % / 1.6310 % ||T1||/||T2|| : 7.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.922443 | | 1 2 | 2 2 | 160 | | -0.280965 | | 1 2 | 4 2 | 162 | | -0.208957 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.062114 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.033661 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029689 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027242 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.469112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270432099 6.1781600172 2 0.4220423743 11.4843572013 3 0.4662929141 12.6884756407 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.248232330438952 @@ 3 2 -460.053233166001803 @@ 3 3 -460.008982626226100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8415 % Double Excitation Contribution : 8.1585 % ||T1||/||T2|| : 3.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.905396 | | 1 3 | 2 2 | 182 | | -0.243443 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057578 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148474 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.072127 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191668 Printed all double excitations greater than 0.057126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7200 % Double Excitation Contribution : 6.2800 % ||T1||/||T2|| : 3.8631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.231552 | | 1 3 | 2 2 | 182 | | 0.860736 | | 1 3 | 3 2 | 183 | | -0.347092 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051478 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082703 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.092196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5112 % Double Excitation Contribution : 5.4888 % ||T1||/||T2|| : 4.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.329262 | | 1 3 | 3 2 | 183 | | 0.902420 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.047569 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054528 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062076 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046856 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= 0.466293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227049 6.178314 2 0.422043 11.484364 3 0.466293 12.688485 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.008982288809591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8415 % Double Excitation Contribution : 8.1585 % ||T1||/||T2|| : 3.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.905399 | | 1 3 | 2 2 | 182 | | -0.243430 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057578 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148474 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.072127 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191668 Printed all double excitations greater than 0.057126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7200 % Double Excitation Contribution : 6.2800 % ||T1||/||T2|| : 3.8631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.231537 | | 1 3 | 2 2 | 182 | | 0.860746 | | 1 3 | 3 2 | 183 | | -0.347076 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051479 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082704 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.092198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5113 % Double Excitation Contribution : 5.4887 % ||T1||/||T2|| : 4.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.329233 | | 1 3 | 3 2 | 183 | | 0.902432 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.047569 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054527 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062076 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046856 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= 0.422043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227163 6.181429 2 0.422097 11.485834 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.053178891255641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8782 % Double Excitation Contribution : 8.1218 % ||T1||/||T2|| : 3.3634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.905633 | | 1 3 | 2 2 | 182 | | -0.243324 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057503 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.147913 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.071929 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191706 Printed all double excitations greater than 0.056997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7509 % Double Excitation Contribution : 6.2491 % ||T1||/||T2|| : 3.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.231448 | | 1 3 | 2 2 | 182 | | 0.860946 | | 1 3 | 3 2 | 183 | | -0.347077 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051227 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082390 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.091762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049996 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227636 6.194289 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227635 6.194265 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.247640466784901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0147 % Double Excitation Contribution : 7.9853 % ||T1||/||T2|| : 3.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.906497 | | 1 3 | 2 2 | 182 | | -0.242934 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057212 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.145801 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.071183 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191849 Printed all double excitations greater than 0.056516 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.460566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2095086120 5.7010193362 2 0.4051639101 11.0250708244 3 0.4581208716 12.4661030528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.265766928361472 @@ 3 2 -460.070111630300630 @@ 3 3 -460.017154668711385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1013 % Double Excitation Contribution (+/-): 0.2294 % / 1.6693 % ||T1||/||T2|| : 7.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.922027 | | 1 3 | 2 2 | 182 | | -0.281461 | | 1 3 | 4 2 | 184 | | -0.209149 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031250 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063398 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034124 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.030042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.3764 % / 1.2975 % ||T1||/||T2|| : 7.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.244469 | | 1 3 | 2 2 | 182 | | 0.848699 | | 1 3 | 3 2 | 183 | | -0.406410 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031584 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2806 % Double Excitation Contribution (+/-): 0.3796 % / 1.3398 % ||T1||/||T2|| : 7.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.377927 | | 1 3 | 3 2 | 183 | | 0.895656 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036829 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031266 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 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= 0.458121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209508 5.700996 2 0.405160 11.024957 3 0.458117 12.465996 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.017158617440145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1013 % Double Excitation Contribution (+/-): 0.2294 % / 1.6693 % ||T1||/||T2|| : 7.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.922031 | | 1 3 | 2 2 | 182 | | -0.281450 | | 1 3 | 4 2 | 184 | | -0.209150 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031250 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063399 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034124 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.030043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.3764 % / 1.2975 % ||T1||/||T2|| : 7.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.244456 | | 1 3 | 2 2 | 182 | | 0.848715 | | 1 3 | 3 2 | 183 | | -0.406381 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031585 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2806 % Double Excitation Contribution (+/-): 0.3796 % / 1.3398 % ||T1||/||T2|| : 7.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.377892 | | 1 3 | 3 2 | 183 | | 0.895674 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036829 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031266 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 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= 0.405160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209613 5.703872 2 0.405205 11.026185 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.070070693627770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1114 % Double Excitation Contribution (+/-): 0.2281 % / 1.6605 % ||T1||/||T2|| : 7.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.922133 | | 1 3 | 2 2 | 182 | | -0.281325 | | 1 3 | 4 2 | 184 | | -0.209102 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031097 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063117 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034026 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3366 % Double Excitation Contribution (+/-): 0.3733 % / 1.2901 % ||T1||/||T2|| : 7.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.244353 | | 1 3 | 2 2 | 182 | | 0.848837 | | 1 3 | 3 2 | 183 | | -0.406327 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031366 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025795 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209977 5.713772 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209977 5.713773 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.265298224316325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1447 % Double Excitation Contribution (+/-): 0.2243 % / 1.6310 % ||T1||/||T2|| : 7.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.922443 | | 1 3 | 2 2 | 182 | | -0.280965 | | 1 3 | 4 2 | 184 | | -0.208957 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030641 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.062114 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.033661 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027242 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.544686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4994150645 13.5897752006 2 0.5017584176 13.6535410813 3 0.5430095035 14.7760402307 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.975860475843035 @@ 4 2 -459.973517122774354 @@ 4 3 -459.932266036802105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5166 % Double Excitation Contribution : 5.4834 % ||T1||/||T2|| : 4.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669064 | | 3 2 | 1 2 | 79 | | 0.669064 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062153 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053589 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053589 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7043 % Double Excitation Contribution : 5.2957 % ||T1||/||T2|| : 4.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.661256 | | 3 2 | 1 2 | 79 | | -0.661256 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050464 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050464 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050464 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7807 % Double Excitation Contribution : 5.2193 % ||T1||/||T2|| : 4.2614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.654585 | | 3 2 | 2 2 | 80 | | 0.654587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010302 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.009166 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010449 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010301 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.009166 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010449 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014632 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014553 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035455 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015469 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.016181 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035455 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016181 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018044 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018044 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011597 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035455 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016181 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018044 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014632 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011597 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014553 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035455 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015468 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.016181 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018044 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031603 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011654 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013715 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011367 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009893 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031603 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009893 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031603 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009893 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011654 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011654 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013715 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013715 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031603 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011654 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013715 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011367 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011367 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011367 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009893 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011257 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.011600 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.035516 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017717 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.012811 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021264 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009556 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012254 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011257 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.026041 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014529 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012254 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.012166 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010502 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016562 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010106 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022765 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012034 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.016670 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.041467 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.010386 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.018365 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016562 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010392 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009511 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009469 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022766 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012034 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011256 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.016670 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011683 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018423 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010122 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009842 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.009321 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022766 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010208 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.012034 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.024893 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.010386 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.013569 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016562 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016562 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.011600 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.016670 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011683 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.016670 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.012034 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.035516 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017717 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.012811 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021264 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009556 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012254 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011256 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.018365 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016562 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010392 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.026041 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014529 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012254 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016562 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016562 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010106 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.024892 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.010386 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009511 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009469 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018423 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010122 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009842 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.009321 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022765 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010208 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.013569 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016562 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.041467 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.010386 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.012166 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.009138 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= 0.543010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499416 13.589798 2 0.501759 13.653555 3 0.543010 14.776062 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 -459.932265254512060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5166 % Double Excitation Contribution : 5.4834 % ||T1||/||T2|| : 4.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669064 | | 3 2 | 1 2 | 79 | | 0.669064 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062153 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053589 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053589 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7043 % Double Excitation Contribution : 5.2957 % ||T1||/||T2|| : 4.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.661256 | | 3 2 | 1 2 | 79 | | -0.661256 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050464 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050464 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050464 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7807 % Double Excitation Contribution : 5.2193 % ||T1||/||T2|| : 4.2614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.654585 | | 3 2 | 2 2 | 80 | | 0.654587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010302 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.009166 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010449 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010301 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.009166 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010449 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014632 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014553 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035455 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015469 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.016181 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035455 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016181 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018044 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018044 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011597 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035455 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016181 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018044 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014632 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011597 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014553 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035455 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015468 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.016181 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018044 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031603 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011654 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013715 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011367 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009893 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031603 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009893 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031603 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009893 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011654 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011654 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013715 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013715 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031603 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011654 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013715 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011367 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011367 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011367 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009893 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011257 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.011600 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.035516 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017717 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.012811 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021264 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009556 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012254 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011257 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.026041 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014529 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012254 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.012166 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010502 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016562 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010106 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022765 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012034 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.016670 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.041467 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.010386 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.018365 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016562 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010392 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009511 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009469 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022766 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012034 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011257 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.016670 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011683 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018423 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010122 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009842 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.009321 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022766 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010208 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.012034 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.024893 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.010386 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.013569 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016562 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016562 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.011600 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.016670 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011683 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.016670 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.012034 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.035516 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017717 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.012811 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021264 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009556 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012254 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011256 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.018365 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016562 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010392 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.026041 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014529 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012254 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016562 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016562 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010106 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.024892 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.010386 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009511 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009469 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018423 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010122 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009842 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.009321 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022765 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010208 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.013569 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016562 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.041467 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.010386 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.012166 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.009138 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= 0.501759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499466 13.591170 2 0.501801 13.654689 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.973474951616822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5401 % Double Excitation Contribution : 5.4599 % ||T1||/||T2|| : 4.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669191 | | 3 2 | 1 2 | 79 | | 0.669191 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062022 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053440 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053440 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7244 % Double Excitation Contribution : 5.2756 % ||T1||/||T2|| : 4.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.661330 | | 3 2 | 1 2 | 79 | | -0.661330 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050304 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050304 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050304 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499467 13.591202 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.975808053551759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5401 % Double Excitation Contribution : 5.4599 % ||T1||/||T2|| : 4.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669191 | | 3 2 | 1 2 | 79 | | 0.669191 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062022 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053440 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053440 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.524027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4867984983 13.2464609714 2 0.5030665348 13.6891367624 3 0.5230088782 14.2317955296 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.988477042002444 @@ 4 2 -459.972209005521961 @@ 4 3 -459.952266662163595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.2921 % / 1.1397 % ||T1||/||T2|| : 8.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665961 | | 2 3 | 2 2 | 126 | | -0.205890 | | 3 2 | 1 2 | 79 | | 0.665961 | | 3 2 | 2 2 | 80 | | -0.205890 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024176 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3145 % Double Excitation Contribution (+/-): 0.3115 % / 1.3740 % ||T1||/||T2|| : 7.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.677718 | | 3 2 | 1 2 | 79 | | 0.677718 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030300 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6705 % Double Excitation Contribution (+/-): 0.2343 % / 1.0952 % ||T1||/||T2|| : 8.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.206516 | | 2 3 | 2 2 | 126 | | 0.654980 | | 3 2 | 1 2 | 79 | | 0.206516 | | 3 2 | 2 2 | 80 | | 0.654980 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005455 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005232 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005455 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005232 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004682 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005205 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005267 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009930 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006537 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005930 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017735 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008207 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004641 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011219 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004951 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005712 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008536 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008663 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004682 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005930 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017735 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004641 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008207 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008536 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005205 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011219 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008663 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005267 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004951 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009930 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005712 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006537 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005401 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004767 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018260 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005458 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006315 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007847 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005252 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018260 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006315 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006867 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007847 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005808 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004767 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005585 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005808 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005458 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004707 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005401 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004895 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006354 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015459 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016827 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007811 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008461 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006313 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007826 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010332 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004791 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006069 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005590 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006024 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012301 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006884 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005738 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008687 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019488 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008132 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005853 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004881 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004781 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007529 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006946 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009301 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005076 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005124 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006680 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011820 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005119 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005989 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012588 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006839 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008436 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004895 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006354 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007529 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008687 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005989 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015459 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016827 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007811 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008461 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006313 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007826 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010332 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004791 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006069 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005590 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008132 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005853 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006024 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012301 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006884 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005738 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006946 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012588 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004881 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004781 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009301 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005076 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005124 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006680 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011820 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005119 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006839 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008436 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.004612 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= 0.523009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486797 13.246433 2 0.503065 13.689106 3 0.523008 14.231778 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.952267300475683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.2921 % / 1.1397 % ||T1||/||T2|| : 8.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665960 | | 2 3 | 2 2 | 126 | | -0.205892 | | 3 2 | 1 2 | 79 | | 0.665960 | | 3 2 | 2 2 | 80 | | -0.205892 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024176 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3145 % Double Excitation Contribution (+/-): 0.3115 % / 1.3740 % ||T1||/||T2|| : 7.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.677718 | | 3 2 | 1 2 | 79 | | 0.677718 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030300 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6705 % Double Excitation Contribution (+/-): 0.2343 % / 1.0952 % ||T1||/||T2|| : 8.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.206515 | | 2 3 | 2 2 | 126 | | 0.654980 | | 3 2 | 1 2 | 79 | | 0.206515 | | 3 2 | 2 2 | 80 | | 0.654980 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005455 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005232 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005455 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005232 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004682 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005205 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005267 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009930 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006537 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005930 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017735 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008207 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004641 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011219 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004951 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005712 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008536 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008663 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004682 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005930 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017735 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004641 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008207 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008536 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005205 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011219 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008663 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005267 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004951 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009930 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005712 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006537 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005401 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004767 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018260 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005458 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006315 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007847 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005252 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018260 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006315 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006867 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007847 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005808 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004767 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005585 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005808 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005458 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004707 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005401 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004895 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006354 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015459 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016827 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007811 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008461 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006313 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007826 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010332 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004791 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006069 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005590 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006024 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012301 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006884 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005738 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008687 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019488 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008132 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005853 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004881 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004781 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007529 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006946 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009301 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005076 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005124 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006680 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011820 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005119 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005989 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012588 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006839 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008436 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004895 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006354 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007529 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008687 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005989 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015459 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016827 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007811 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008461 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006313 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007826 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010332 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004791 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006069 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005590 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008132 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005853 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006024 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012301 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006884 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005738 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006946 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012588 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004881 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004781 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009301 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005076 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005124 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006680 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011820 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005119 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006839 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008436 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.004612 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= 0.503065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486816 13.246925 2 0.503088 13.689720 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.972187582763411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5707 % Double Excitation Contribution (+/-): 0.2914 % / 1.1378 % ||T1||/||T2|| : 8.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665968 | | 2 3 | 2 2 | 126 | | -0.205901 | | 3 2 | 1 2 | 79 | | 0.665968 | | 3 2 | 2 2 | 80 | | -0.205901 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024145 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3177 % Double Excitation Contribution (+/-): 0.3109 % / 1.3715 % ||T1||/||T2|| : 7.6447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.677729 | | 3 2 | 1 2 | 79 | | 0.677729 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030262 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025941 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486832 13.247366 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.988443792927569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5731 % Double Excitation Contribution (+/-): 0.2909 % / 1.1360 % ||T1||/||T2|| : 8.3117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665976 | | 2 3 | 2 2 | 126 | | -0.205905 | | 3 2 | 1 2 | 79 | | 0.665976 | | 3 2 | 2 2 | 80 | | -0.205905 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024112 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023890 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0901803316 Total MP2 energy: -460.4473150840 Total CC2 energy: -460.4487944153 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4024681 | 10.95171 | 88331.533 | 96.91 | | ^1A1 | 2 | 0.5047645 | 13.73534 | 110782.993 | 97.15 | | ^1A1 | 3 | 0.5427190 | 14.76814 | 119113.053 | 96.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2801695 | 7.62380 | 61490.093 | 99.42 | | ^3A1 | 2 | 0.4710814 | 12.81878 | 103390.420 | 99.22 | | ^3A1 | 3 | 0.4909325 | 13.35895 | 107747.239 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2369831 | 6.44864 | 52011.779 | 96.02 | | ^1B1 | 2 | 0.4267155 | 11.61152 | 93653.224 | 96.09 | | ^1B1 | 3 | 0.4699717 | 12.78858 | 103146.861 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2159668 | 5.87676 | 47399.239 | 98.97 | | ^3B1 | 2 | 0.4086751 | 11.12061 | 89693.813 | 98.89 | | ^3B1 | 3 | 0.4610684 | 12.54631 | 101192.822 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2369831 | 6.44864 | 52011.779 | 96.02 | | ^1B2 | 2 | 0.4267155 | 11.61152 | 93653.224 | 96.09 | | ^1B2 | 3 | 0.4699717 | 12.78858 | 103146.861 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2159668 | 5.87676 | 47399.239 | 98.97 | | ^3B2 | 2 | 0.4086751 | 11.12061 | 89693.813 | 98.89 | | ^3B2 | 3 | 0.4610684 | 12.54631 | 101192.822 | 98.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5047644 | 13.73534 | 110782.971 | 96.65 | | ^1A2 | 2 | 0.5073006 | 13.80435 | 111339.609 | 96.80 | | ^1A2 | 3 | 0.5497309 | 14.95894 | 120651.975 | 96.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4909317 | 13.35893 | 107747.055 | 99.06 | | ^3A2 | 2 | 0.5086662 | 13.84151 | 111639.335 | 98.93 | | ^3A2 | 3 | 0.5276916 | 14.35922 | 115814.920 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0463263331 2 ^1A1 -459.9440299540 3 ^1A1 -459.9060754068 1 ^3A1 -460.1686249358 2 ^3A1 -459.9777129966 3 ^3A1 -459.9578618657 1 ^1B1 -460.2118113108 2 ^1B1 -460.0220789231 3 ^1B1 -459.9788227333 1 ^3B1 -460.2328275917 2 ^3B1 -460.0401193304 3 ^3B1 -459.9877259900 1 ^1B2 -460.2118113108 2 ^1B2 -460.0220789231 3 ^1B2 -459.9788227333 1 ^3B2 -460.2328275917 2 ^3B2 -460.0401193304 3 ^3B2 -459.9877259900 1 ^1A2 -459.9440300556 2 ^1A2 -459.9414938261 3 ^1A2 -459.8990635649 1 ^3A2 -459.9578627076 2 ^3A2 -459.9401281747 3 ^3A2 -459.9211028080 Total SCF energy: -460.0901803316 Total RSTAR energy: -460.4487944153 Total CCSD energy: -460.4631407314 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4001502 | 10.88864 | 87822.815 | 95.41 | | ^1A1 | 2 | 0.5017224 | 13.65256 | 110115.332 | 96.18 | | ^1A1 | 3 | 0.5410069 | 14.72155 | 118737.291 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780240 | 7.56542 | 61019.208 | 99.23 | | ^3A1 | 2 | 0.4690150 | 12.76255 | 102936.887 | 99.04 | | ^3A1 | 3 | 0.4884748 | 13.29207 | 107207.816 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2321877 | 6.31815 | 50959.316 | 93.64 | | ^1B1 | 2 | 0.4251374 | 11.56858 | 93306.873 | 95.09 | | ^1B1 | 3 | 0.4691115 | 12.76517 | 102958.080 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2129174 | 5.79378 | 46729.963 | 98.52 | | ^3B1 | 2 | 0.4072181 | 11.08097 | 89374.040 | 98.72 | | ^3B1 | 3 | 0.4605658 | 12.53263 | 101082.498 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2321877 | 6.31815 | 50959.316 | 93.64 | | ^1B2 | 2 | 0.4251374 | 11.56858 | 93306.873 | 95.09 | | ^1B2 | 3 | 0.4691115 | 12.76517 | 102958.080 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2129174 | 5.79378 | 46729.963 | 98.52 | | ^3B2 | 2 | 0.4072181 | 11.08097 | 89374.040 | 98.72 | | ^3B2 | 3 | 0.4605658 | 12.53263 | 101082.498 | 98.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5017222 | 13.65256 | 110115.290 | 95.62 | | ^1A2 | 2 | 0.5040317 | 13.71540 | 110622.172 | 95.79 | | ^1A2 | 3 | 0.5446856 | 14.82165 | 119544.665 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4884751 | 13.29208 | 107207.881 | 98.87 | | ^3A2 | 2 | 0.5050296 | 13.74256 | 110841.190 | 98.69 | | ^3A2 | 3 | 0.5240266 | 14.25949 | 115010.553 | 98.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0629905419 2 ^1A1 -459.9614183579 3 ^1A1 -459.9221338224 1 ^3A1 -460.1851167607 2 ^3A1 -459.9941257604 3 ^3A1 -459.9746659745 1 ^1B1 -460.2309530010 2 ^1B1 -460.0380033330 3 ^1B1 -459.9940291967 1 ^3B1 -460.2502233523 2 ^3B1 -460.0559226364 3 ^3B1 -460.0025749760 1 ^1B2 -460.2309530010 2 ^1B2 -460.0380033330 3 ^1B2 -459.9940291967 1 ^3B2 -460.2502233523 2 ^3B2 -460.0559226364 3 ^3B2 -460.0025749760 1 ^1A2 -459.9614185487 2 ^1A2 -459.9591090244 3 ^1A2 -459.9184551539 1 ^3A2 -459.9746656774 2 ^3A2 -459.9581111069 3 ^3A2 -459.9391140890 Total SCF energy: -460.0901803316 Total RSTAR energy: -460.4631407314 Total CC3 energy: -460.4752755404 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3970563 | 10.80445 | 87143.777 | 94.42 | | ^1A1 | 2 | 0.4994686 | 13.59123 | 109620.681 | 95.26 | | ^1A1 | 3 | 0.5380575 | 14.64129 | 118089.970 | 93.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2786957 | 7.58370 | 61166.643 | 99.10 | | ^3A1 | 2 | 0.4680043 | 12.73505 | 102715.075 | 98.80 | | ^3A1 | 3 | 0.4868271 | 13.24724 | 106846.191 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2276351 | 6.19427 | 49960.123 | 92.01 | | ^1B1 | 2 | 0.4220966 | 11.48583 | 92639.506 | 93.75 | | ^1B1 | 3 | 0.4662933 | 12.68848 | 102339.539 | 94.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2099773 | 5.71377 | 46084.694 | 98.14 | | ^3B1 | 2 | 0.4052048 | 11.02618 | 88932.184 | 98.34 | | ^3B1 | 3 | 0.4581169 | 12.46600 | 100545.042 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2276351 | 6.19427 | 49960.123 | 92.01 | | ^1B2 | 2 | 0.4220966 | 11.48583 | 92639.506 | 93.75 | | ^1B2 | 3 | 0.4662933 | 12.68848 | 102339.539 | 94.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2099773 | 5.71377 | 46084.694 | 98.14 | | ^3B2 | 2 | 0.4052048 | 11.02618 | 88932.184 | 98.34 | | ^3B2 | 3 | 0.4581169 | 12.46600 | 100545.042 | 98.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4994675 | 13.59120 | 109620.442 | 94.54 | | ^1A2 | 2 | 0.5018006 | 13.65469 | 110132.498 | 94.72 | | ^1A2 | 3 | 0.5430103 | 14.77606 | 119176.981 | 94.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4868317 | 13.24737 | 106847.217 | 98.57 | | ^3A2 | 2 | 0.5030880 | 13.68972 | 110415.043 | 98.32 | | ^3A2 | 3 | 0.5230082 | 14.23178 | 114787.040 | 98.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0782192736 2 ^1A1 -459.9758069603 3 ^1A1 -459.9372180423 1 ^3A1 -460.1965798054 2 ^3A1 -460.0072712167 3 ^3A1 -459.9884484688 1 ^1B1 -460.2476404668 2 ^1B1 -460.0531788913 3 ^1B1 -460.0089822888 1 ^3B1 -460.2652982243 2 ^3B1 -460.0700706936 3 ^3B1 -460.0171586174 1 ^1B2 -460.2476404668 2 ^1B2 -460.0531788913 3 ^1B2 -460.0089822888 1 ^3B2 -460.2652982243 2 ^3B2 -460.0700706936 3 ^3B2 -460.0171586174 1 ^1A2 -459.9758080536 2 ^1A2 -459.9734749516 3 ^1A2 -459.9322652545 1 ^3A2 -459.9884437929 2 ^3A2 -459.9721875828 3 ^3A2 -459.9522673005 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 51971.965 24529.191 Date and time (Linux) : Thu Jan 23 02:09:33 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 26 minutes 16 seconds Total wall time used in DALTON: 6 hours 48 minutes 50 seconds Date and time (Linux) : Thu Jan 23 02:09:33 2020 Host name : nazare086.cluster