************************************************************************ *************** 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 18:45:25 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.200 ******************************************************************* *********** 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 0.08964252 Isotope 1 1 : 0.00000000 0.00000000 -3.11035748 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 -3.1103574821 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.808974 0.000000 1.000000 0.000000 IC 2.808974 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179915.89 MHz ( 6.001348 cm-1) @ Nuclear repulsion energy : 5.312500000000 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 -1.58643468 -4.03231449 -13.45035333 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120144 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.89 seconds Total CPU time used in HERMIT: 3.44 seconds Total wall time used in HERMIT: 0.87 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 -104.884261 -10.683930 -8.072345 -2.413481 -0.667091 -0.326678 -0.222224 -0.184797 -0.021341 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 18:45:26 2020 Host name : nazare095.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.85 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -459.985516063 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004262 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.045627405 2.62D-01 -6.01D-02 5 2 2 0 Virial theorem: -V/T = 1.999685 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.049808509 8.08D-02 -4.18D-03 5 2 2 0 Virial theorem: -V/T = 2.001107 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.050304605 2.10D-02 -4.96D-04 5 2 2 0 Virial theorem: -V/T = 2.000683 @ MULPOP H 0.21; Cl -0.21; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.050392120 6.54D-03 -8.75D-05 5 2 2 0 Virial theorem: -V/T = 2.000719 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.050401956 1.66D-03 -9.84D-06 5 2 2 0 Virial theorem: -V/T = 2.000728 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.050402400 2.69D-04 -4.45D-07 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.050402411 6.66D-05 -1.06D-08 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.050402411 1.22D-05 -6.24D-10 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.050402411 1.32D-06 -1.86D-11 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 11 -460.050402411 2.98D-07 -1.71D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.050402411229 2.98D-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 -104.86008706 -10.58003502 -8.04657905 -1.06774163 -0.53948820 0.02247896 0.23507053 0.25243519 0.35862614 0.52475274 0.62761712 0.93561646 0.95311475 1.12564138 1.40600631 1.46513384 1.47859095 1.51447043 1.99571315 2.14351975 2.23896442 2.38226322 2.48531846 3.08742209 3.24592563 2 B1 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259 1.13965610 1.44602849 1.56619020 1.64424298 1.91001492 2.31193756 2.62899970 3.92878033 4.00545609 4.06632044 4.30182962 4.49948462 4.55601465 5.99554084 6.23318957 6.64807920 8.49888679 3 B2 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259 1.13965610 1.44602849 1.56619020 1.64424298 1.91001492 2.31193756 2.62899970 3.92878033 4.00545609 4.06632044 4.30182962 4.49948462 4.55601465 5.99554084 6.23318957 6.64807920 8.49888679 4 A2 0.52475274 1.47859095 1.51447043 2.14351975 3.93083479 3.94765909 4.01871150 4.30589064 6.13909114 8.10422038 8.71508615 E(LUMO) : 0.02247896 au (symmetry 1) - E(HOMO) : -0.46774711 au (symmetry 3) ------------------------------------------ gap : 0.49022607 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.709 0.511 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.050402411229 @ Nuclear repulsion: 5.312500000000 @ Electronic energy: -465.362902411229 @ Final gradient norm: 0.000000298230 Date and time (Linux) : Wed Jan 22 18:45:26 2020 Host name : nazare095.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 -0.0004 -0.0002 0.1678 0.5934 0.6541 -0.1191 2 H :s 0.0000 0.0000 -0.0001 -0.0053 -0.0200 0.0136 0.2280 3 H :s -0.0000 0.0003 -0.0000 -0.0401 -0.0383 -0.3269 -2.1269 4 H :s -0.0000 0.0002 -0.0000 -0.0392 -0.0681 1.0523 1.6949 5 H :pz -0.0000 -0.0000 -0.0001 -0.0016 0.0026 0.0192 0.0683 6 H :pz 0.0000 -0.0000 0.0002 0.0161 0.0071 -0.0879 -0.2526 7 H :pz -0.0000 0.0001 -0.0001 0.0085 0.0278 0.0219 0.1416 8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105 9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105 11 H :dxx 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296 12 H :dyy 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296 13 H :dzz 0.0000 0.0001 0.0000 0.0031 0.0033 0.0255 0.1244 14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272 15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272 16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0080 0.0255 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 0.0058 18 Cl :s 0.0025 -1.0031 0.0015 -0.0011 -0.0070 -0.0076 0.0995 19 Cl :s 0.0065 -0.0090 -0.0077 0.9686 -0.1915 -0.2262 0.1971 20 Cl :s 0.0011 0.0093 -0.0009 0.0174 0.0145 0.0621 -1.8490 21 Cl :s -0.0034 -0.0168 0.0011 -0.0343 -0.0028 0.2911 1.4569 22 Cl :s -0.0015 0.0007 0.0021 -0.0080 -0.1108 -1.1508 3.3330 23 Cl :pz -0.0022 -0.0047 0.9878 0.0006 0.0116 -0.0976 -0.0035 24 Cl :pz -0.0073 -0.0264 -0.0388 -0.0177 -0.7026 0.2100 -0.2487 25 Cl :pz 0.0042 0.0167 0.0251 0.0112 0.0059 0.4543 0.0144 26 Cl :pz 0.0045 0.0167 0.0253 -0.0187 -0.0409 -0.7478 -0.0754 27 Cl :pz 0.0016 0.0060 0.0081 0.0043 0.0251 0.6757 0.0867 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381 30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0024 0.0167 0.0191 -0.0884 31 Cl :dxx -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517 32 Cl :dyy -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517 33 Cl :dzz 0.0000 0.0049 0.0057 -0.0005 -0.0102 -0.0102 -0.2267 34 Cl :dxx -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509 35 Cl :dyy -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509 36 Cl :dzz -0.0001 0.0009 0.0001 0.0045 0.0311 0.1053 -0.7884 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054 42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0013 0.0007 0.1023 0.0042 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134 44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0025 -0.0034 -0.0268 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0033 0.0048 -0.0182 Orbital 8 9 10 11 12 13 14 1 H :s 0.0346 -0.1936 0.0000 -0.1986 -0.4906 -0.8701 2.3380 2 H :s 0.1248 -0.0459 -0.0000 -0.1815 0.0316 0.0641 1.4590 3 H :s -1.1130 0.1151 -0.0000 1.6330 -0.5214 -0.5533 -7.0370 4 H :s 1.1701 2.2569 -0.0000 -0.6007 0.0076 -1.8408 -0.0018 5 H :pz -0.0019 0.1616 0.0000 -0.4674 -0.2294 -0.6953 -0.2545 6 H :pz -0.0071 -0.5675 -0.0000 1.6988 0.8621 2.5817 0.9684 7 H :pz -0.1376 0.5872 0.0000 -0.9599 -1.1449 -2.7820 -1.3459 8 H :dxx 0.0035 0.0024 0.0012 -0.0052 -0.0076 -0.0112 0.0247 9 H :dyy 0.0035 0.0024 -0.0012 -0.0052 -0.0076 -0.0112 0.0247 10 H :dzz 0.0058 0.0021 0.0000 -0.0074 0.0018 -0.0003 0.0340 11 H :dxx 0.0654 -0.0082 -0.0075 -0.0941 -0.0135 -0.0248 0.5553 12 H :dyy 0.0654 -0.0082 0.0075 -0.0941 -0.0135 -0.0248 0.5553 13 H :dzz 0.0491 0.0441 -0.0000 -0.0487 -0.0785 -0.1514 0.4528 14 H :fxxz -0.0012 0.0617 0.0004 -0.1707 -0.0873 -0.2535 -0.0889 15 H :fyyz -0.0012 0.0617 -0.0004 -0.1707 -0.0873 -0.2535 -0.0889 16 H :fzzz 0.0005 0.0594 0.0000 -0.1734 -0.0858 -0.2622 -0.0967 17 Cl :s -0.0113 -0.0062 -0.0000 -0.0030 -0.0287 0.0132 0.0029 18 Cl :s -0.1905 -0.1061 -0.0000 -0.0545 -0.5485 0.2549 0.0523 19 Cl :s -0.2313 -0.1182 -0.0000 -0.1208 -2.0635 1.0150 0.1707 20 Cl :s 3.8815 2.4289 -0.0000 1.0733 10.7018 -5.7859 -1.3511 21 Cl :s -1.7592 0.1406 0.0000 -0.8862 -12.5653 4.5022 1.6274 22 Cl :s -10.3247 -9.6093 0.0000 -1.7276 -12.4061 13.0377 2.3627 23 Cl :pz 0.4055 -0.9697 -0.0000 -0.5316 0.3988 0.1061 0.9253 24 Cl :pz 1.5813 -3.8074 -0.0000 -1.9235 1.0444 0.0198 2.9112 25 Cl :pz -1.9802 4.2889 0.0000 2.3529 -2.8098 -1.3989 -5.2173 26 Cl :pz 3.4886 -6.9475 0.0000 -3.8851 5.7485 3.1524 9.2652 27 Cl :pz -1.1138 3.9209 0.0000 1.2730 -1.0694 -2.0190 -2.2194 28 Cl :dxx 0.1146 0.0515 -0.0684 0.0785 0.2761 -0.1657 -0.0567 29 Cl :dyy 0.1146 0.0515 0.0684 0.0785 0.2761 -0.1657 -0.0567 30 Cl :dzz 0.1000 0.0889 0.0000 -0.0629 0.2709 -0.0543 0.0286 31 Cl :dxx 0.5139 0.3461 -0.0531 0.1349 1.4342 -0.7777 -0.1226 32 Cl :dyy 0.5139 0.3461 0.0531 0.1349 1.4342 -0.7777 -0.1226 33 Cl :dzz 0.5276 0.2994 -0.0000 0.1716 1.4749 -0.8752 -0.3188 34 Cl :dxx 1.7647 1.4336 -0.4864 0.6193 3.1642 -2.6121 -0.4320 35 Cl :dyy 1.7647 1.4336 0.4864 0.6193 3.1642 -2.6121 -0.4320 36 Cl :dzz 1.8131 1.1903 -0.0000 -0.0913 3.7937 -1.2673 0.0661 37 Cl :fxxz -0.0144 0.0214 -0.0002 0.0074 -0.0328 -0.0290 -0.0453 38 Cl :fyyz -0.0144 0.0214 0.0002 0.0074 -0.0328 -0.0290 -0.0453 39 Cl :fzzz -0.0080 0.0073 -0.0000 0.0069 -0.0196 -0.0045 -0.0255 40 Cl :fxxz -0.4550 0.8980 0.0038 0.5058 -0.7691 -0.4250 -1.2186 41 Cl :fyyz -0.4550 0.8980 -0.0038 0.5058 -0.7691 -0.4250 -1.2186 42 Cl :fzzz -0.4777 0.9582 0.0000 0.5250 -0.8254 -0.5297 -1.4312 43 Cl :g500 0.0306 0.0139 0.0084 0.0091 0.0804 -0.0385 -0.0194 44 Cl :g500 0.0612 0.0277 -0.0000 0.0182 0.1608 -0.0771 -0.0387 45 Cl :g500 0.0584 0.0427 0.0071 0.0221 0.1422 -0.0800 -0.0077 46 Cl :g500 0.0306 0.0139 -0.0084 0.0091 0.0804 -0.0385 -0.0194 47 Cl :g500 0.0584 0.0427 -0.0071 0.0221 0.1422 -0.0800 -0.0077 48 Cl :g500 0.0281 0.0256 0.0000 0.0020 0.0671 -0.0333 0.0143 Orbital 15 1 H :s -0.5832 2 H :s -0.6858 3 H :s 3.4512 4 H :s -0.6570 5 H :pz 0.6703 6 H :pz -2.6567 7 H :pz 1.7838 10 H :dzz -0.0161 11 H :dxx -0.1976 12 H :dyy -0.1976 13 H :dzz -0.2988 14 H :fxxz 0.2348 15 H :fyyz 0.2348 16 H :fzzz 0.2576 18 Cl :s 0.1371 19 Cl :s 0.5416 20 Cl :s -3.2885 21 Cl :s 3.1098 22 Cl :s 4.8840 23 Cl :pz 3.1732 24 Cl :pz 10.3907 25 Cl :pz -14.9214 26 Cl :pz 24.5963 27 Cl :pz -4.5955 28 Cl :dxx 0.0558 29 Cl :dyy 0.0558 30 Cl :dzz -0.3320 31 Cl :dxx -0.6512 32 Cl :dyy -0.6512 33 Cl :dzz -0.0713 34 Cl :dxx -1.2645 35 Cl :dyy -1.2645 36 Cl :dzz -1.3026 37 Cl :fxxz -0.0694 38 Cl :fyyz -0.0694 39 Cl :fzzz -0.0470 40 Cl :fxxz -3.2100 41 Cl :fyyz -3.2100 42 Cl :fzzz -3.3754 43 Cl :g500 0.0173 44 Cl :g500 0.0346 45 Cl :g500 -0.0898 46 Cl :g500 0.0173 47 Cl :g500 -0.0898 48 Cl :g500 -0.0937 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217 2 H :px 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705 3 H :px 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869 4 H :dxz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166 5 H :dxz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502 6 H :fxxx -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 7 H :fxyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 8 H :fxzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983 9 Cl :px 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638 10 Cl :px 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954 11 Cl :px -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423 12 Cl :px -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778 13 Cl :px -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915 14 Cl :dxz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327 15 Cl :dxz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986 16 Cl :dxz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068 17 Cl :fxxx 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 18 Cl :fxyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 19 Cl :fxzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172 20 Cl :fxxx 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 21 Cl :fxyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 22 Cl :fxzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289 23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.6258 -2.1578 -0.0622 0.2976 2 H :px -0.0000 2.4054 8.2176 0.2205 -1.1384 3 H :px 0.0000 -0.9955 -1.6318 -0.1173 0.9110 4 H :dxz -0.0000 -0.0197 0.0110 0.0086 -0.1356 5 H :dxz -0.0000 0.1419 -0.1043 -0.0786 1.2681 6 H :fxxx -0.0008 -0.2316 -0.8208 -0.0250 0.1125 7 H :fxyy 0.0025 -0.2316 -0.8208 -0.0250 0.1125 8 H :fxzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015 9 Cl :px -0.0000 -0.1526 -0.3008 1.0180 -0.3634 10 Cl :px -0.0000 -0.5506 -0.9965 4.7064 -1.1136 11 Cl :px 0.0000 0.8302 1.4559 -11.4583 0.7485 12 Cl :px 0.0000 -1.5771 -2.3848 30.8685 0.5148 13 Cl :px 0.0000 0.4876 0.6444 -2.7341 0.1587 14 Cl :dxz 0.0000 0.5830 0.0979 0.0148 0.0133 15 Cl :dxz -0.0000 -0.9968 -0.1222 -0.0458 0.1036 16 Cl :dxz 0.0000 -0.8557 -0.1629 -0.0819 0.7584 17 Cl :fxxx 0.0216 0.0157 0.0006 -0.1834 -0.0228 18 Cl :fxyy -0.0649 0.0157 0.0006 -0.1834 -0.0228 19 Cl :fxzz -0.0000 -0.0331 0.0313 -0.1833 0.0252 20 Cl :fxxx -0.2167 0.0876 0.3935 -4.2188 0.0530 21 Cl :fxyy 0.6501 0.0876 0.3935 -4.2188 0.0530 22 Cl :fxzz -0.0000 0.7234 0.0766 -4.1527 -0.5744 23 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017 24 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017 25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217 2 H :py 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705 3 H :py 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869 4 H :dyz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166 5 H :dyz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502 6 H :fxxy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 7 H :fyyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 8 H :fyzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983 9 Cl :py 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638 10 Cl :py 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954 11 Cl :py -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423 12 Cl :py -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778 13 Cl :py -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915 14 Cl :dyz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327 15 Cl :dyz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986 16 Cl :dyz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068 17 Cl :fxxy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 18 Cl :fyyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 19 Cl :fyzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172 20 Cl :fxxy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 21 Cl :fyyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 22 Cl :fyzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289 23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.6258 -2.1578 -0.0622 0.2976 2 H :py 0.0000 2.4054 8.2176 0.2205 -1.1384 3 H :py 0.0000 -0.9955 -1.6318 -0.1173 0.9110 4 H :dyz -0.0000 -0.0197 0.0110 0.0086 -0.1356 5 H :dyz 0.0000 0.1419 -0.1043 -0.0786 1.2681 6 H :fxxy 0.0025 -0.2316 -0.8208 -0.0250 0.1125 7 H :fyyy -0.0008 -0.2316 -0.8208 -0.0250 0.1125 8 H :fyzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015 9 Cl :py -0.0000 -0.1526 -0.3008 1.0180 -0.3634 10 Cl :py -0.0000 -0.5506 -0.9965 4.7064 -1.1136 11 Cl :py 0.0000 0.8302 1.4559 -11.4583 0.7485 12 Cl :py 0.0000 -1.5771 -2.3848 30.8685 0.5148 13 Cl :py 0.0000 0.4876 0.6444 -2.7341 0.1587 14 Cl :dyz 0.0000 0.5830 0.0979 0.0148 0.0133 15 Cl :dyz -0.0000 -0.9968 -0.1222 -0.0458 0.1036 16 Cl :dyz 0.0000 -0.8557 -0.1629 -0.0819 0.7584 17 Cl :fxxy -0.0649 0.0157 0.0006 -0.1834 -0.0228 18 Cl :fyyy 0.0216 0.0157 0.0006 -0.1834 -0.0228 19 Cl :fyzz -0.0000 -0.0331 0.0313 -0.1833 0.0252 20 Cl :fxxy 0.6501 0.0876 0.3935 -4.2188 0.0530 21 Cl :fyyy -0.2167 0.0876 0.3935 -4.2188 0.0530 22 Cl :fyzz -0.0000 0.7234 0.0766 -4.1527 -0.5744 23 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017 24 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017 25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0024 -0.0156 0.0360 -0.1374 0.0042 -0.0000 0.0001 2 H :dxy 0.0150 0.1019 -0.2429 1.0576 -0.1533 0.0000 0.0528 3 H :fxyz -0.0009 -0.0040 -0.0051 -0.0093 0.1197 0.0000 -0.0064 4 Cl :dxy 0.1368 -0.8999 -0.2092 0.0812 -0.0838 0.0000 -0.3728 5 Cl :dxy 0.1063 1.5665 0.3799 -0.1513 -0.4693 -0.0000 -2.4280 6 Cl :dxy 0.9728 0.9779 0.2719 -0.2148 -0.0981 0.0000 -0.6122 7 Cl :fxyz 0.0003 0.0234 -0.0968 -0.0121 -0.0955 0.0000 0.0638 8 Cl :fxyz -0.0075 -0.1980 0.9665 0.4181 0.0343 -0.0000 -0.0236 9 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 -0.2887 0.4427 10 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 0.2887 0.4427 11 Cl :g500 -0.0143 -0.2912 -0.0764 0.0704 0.7105 0.0000 0.2945 Orbital 8 9 10 1 H :dxy -0.0001 0.0357 -1.2322 2 H :dxy -0.1163 0.0519 0.6349 3 H :fxyz 0.0464 1.0018 0.0473 4 Cl :dxy 0.0191 0.0630 0.0076 5 Cl :dxy 0.0752 -0.1425 -0.0365 6 Cl :dxy 0.0394 -0.0435 -0.0680 7 Cl :fxyz 1.2613 -0.1109 -0.0520 8 Cl :fxyz -0.7132 0.1772 0.1020 9 Cl :g500 -0.0236 0.0360 0.0148 10 Cl :g500 -0.0236 0.0360 0.0148 11 Cl :g500 0.0355 -0.1239 -0.0338 Total CPU time used in SIRIUS : 1.80 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 18:45:26 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8601 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5800 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0466 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0452 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0452 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2805248619700933 Iter. 1: Coupled cluster CC2 energy : -460.2804889409205771 Iter. 2: Coupled cluster CC2 energy : -460.2815730145218822 Iter. 3: Coupled cluster CC2 energy : -460.2817363051244115 Iter. 4: Coupled cluster CC2 energy : -460.2817314232189005 Iter. 5: Coupled cluster CC2 energy : -460.2817301133297292 Iter. 6: Coupled cluster CC2 energy : -460.2817306465863680 Iter. 7: Coupled cluster CC2 energy : -460.2817306620474938 Iter. 8: Coupled cluster CC2 energy : -460.2817306423245327 Iter. 9: Coupled cluster CC2 energy : -460.2817306434171769 CC2 energy converged to within 0.10D-07 is -460.281730643417 Final 2-norm of the CC vector function: 3.92340188D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0504024112 Total MP2 energy: -460.2805248620 Total CC2 energy: -460.2817306434 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3472276737 9.4485456368 2 0.4966415968 13.5143053060 3 0.5233175606 14.2401952051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.934502969736798 @@ 1 2 -459.785089046585881 @@ 1 3 -459.758413082824745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8505 % Double Excitation Contribution : 3.1495 % ||T1||/||T2|| : 5.5453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.943856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.061718 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.046654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7377 % Double Excitation Contribution : 3.2623 % ||T1||/||T2|| : 5.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.674106 | | 3 3 | 1 1 | 110 | | 0.674106 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.050951 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.050951 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.046969 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2875 % Double Excitation Contribution : 3.7125 % ||T1||/||T2|| : 5.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.741047 | | 1 1 | 3 2 | 46 | | 0.310614 | | 2 2 | 1 1 | 87 | | -0.323612 | | 2 2 | 2 1 | 88 | | -0.197005 | | 3 3 | 1 1 | 110 | | -0.323612 | | 3 3 | 2 1 | 111 | | -0.197005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.038786 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.046629 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.045176 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.045176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038536 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1898423749 5.1658738035 2 0.4635530056 12.6139189362 3 0.4828811800 13.1398653157 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.091888268488560 @@ 1 2 -459.818177637847498 @@ 1 3 -459.798849463456747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5037 % Double Excitation Contribution (+/-): 0.1325 % / 0.3638 % ||T1||/||T2|| : 14.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.939808 | | 1 1 | 2 2 | 45 | | -0.265846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014904 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0625 % Double Excitation Contribution (+/-): 0.3598 % / 0.5777 % ||T1||/||T2|| : 10.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.660941 | | 2 2 | 2 1 | 88 | | 0.201626 | | 3 3 | 1 1 | 110 | | 0.660941 | | 3 3 | 2 1 | 111 | | 0.201626 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.025252 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.025252 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9015 % Double Excitation Contribution (+/-): 0.3185 % / 0.7801 % ||T1||/||T2|| : 9.4884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668112 | | 2 2 | 2 1 | 88 | | 0.203096 | | 3 3 | 1 1 | 110 | | -0.668112 | | 3 3 | 2 1 | 111 | | -0.203096 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024875 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.024875 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020962 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781138361 4.8467240262 2 0.4243355984 11.5467590024 3 0.4634259096 12.6104604786 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103616807354911 @@ 2 2 -459.857395045003329 @@ 2 3 -459.818304733832520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0916 % Double Excitation Contribution : 4.9084 % ||T1||/||T2|| : 4.4015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.948463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.127744 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.054724 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.045576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3825 % Double Excitation Contribution : 4.6175 % ||T1||/||T2|| : 4.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.921525 | | 1 2 | 3 1 | 49 | | -0.242070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.054627 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.102842 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.077629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195328 Printed all double excitations greater than 0.042977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7771 % Double Excitation Contribution : 4.2229 % ||T1||/||T2|| : 4.7624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.211936 | | 1 2 | 3 1 | 49 | | 0.944521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.041343 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.072615 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.055937 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.055726 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.065570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041100 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1595055892 4.3403678720 2 0.4091155215 11.1325996418 3 0.4547012154 12.3730494716 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.122225054194132 @@ 2 2 -459.872615121915601 @@ 2 3 -459.827029428066396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.2225 % / 0.9824 % ||T1||/||T2|| : 9.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.959428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.053016 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.025497 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.4023 % / 0.9229 % ||T1||/||T2|| : 8.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.896727 | | 1 2 | 3 1 | 49 | | -0.338496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025675 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.040060 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.046592 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5174 % Double Excitation Contribution (+/-): 0.4665 % / 1.0160 % ||T1||/||T2|| : 8.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.296933 | | 1 2 | 3 1 | 49 | | 0.925897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031295 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.027195 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.033395 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.031280 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.027508 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.032941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024352 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781138361 4.8467240262 2 0.4243355984 11.5467590024 3 0.4634259096 12.6104604786 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103616807354911 @@ 3 2 -459.857395045003329 @@ 3 3 -459.818304733832520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0916 % Double Excitation Contribution : 4.9084 % ||T1||/||T2|| : 4.4015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.948463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.045576 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.127744 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.054724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3825 % Double Excitation Contribution : 4.6175 % ||T1||/||T2|| : 4.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.921525 | | 1 3 | 3 1 | 60 | | -0.242070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.054627 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.102842 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.077629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195328 Printed all double excitations greater than 0.042977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7771 % Double Excitation Contribution : 4.2229 % ||T1||/||T2|| : 4.7624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.211936 | | 1 3 | 3 1 | 60 | | 0.944521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.065570 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.041343 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.055726 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.055937 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.072615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041100 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1595055892 4.3403678720 2 0.4091155215 11.1325996418 3 0.4547012154 12.3730494716 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.122225054194132 @@ 3 2 -459.872615121915601 @@ 3 3 -459.827029428066396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.2225 % / 0.9824 % ||T1||/||T2|| : 9.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.959428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025354 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.053016 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.025497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.4023 % / 0.9229 % ||T1||/||T2|| : 8.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.896727 | | 1 3 | 3 1 | 60 | | -0.338496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025675 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.040060 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.046592 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5174 % Double Excitation Contribution (+/-): 0.4665 % / 1.0160 % ||T1||/||T2|| : 8.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.296933 | | 1 3 | 3 1 | 60 | | 0.925897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.027508 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.032941 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.033395 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.031280 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.027195 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024352 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4966415516 13.5143040745 2 0.4988122447 13.5733716383 3 0.5491175119 14.9422475929 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.785089091844839 @@ 4 2 -459.782918398748905 @@ 4 3 -459.732613131509424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2446 % Double Excitation Contribution : 3.7554 % ||T1||/||T2|| : 5.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.672399 | | 3 2 | 1 1 | 23 | | 0.672370 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043502 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050815 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050190 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043503 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.050820 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3756 % Double Excitation Contribution : 3.6244 % ||T1||/||T2|| : 5.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.665175 | | 3 2 | 1 1 | 23 | | 0.665189 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.040986 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050836 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.040986 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.040985 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.050835 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.040984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6470 % Double Excitation Contribution : 3.3530 % ||T1||/||T2|| : 5.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.657764 | | 3 2 | 2 1 | 24 | | -0.657843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.043602 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.043594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036622 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4828802259 13.1398393556 2 0.5003283994 13.6146283067 3 0.5281594915 14.3719508467 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.798850417472238 @@ 4 2 -459.781402244037395 @@ 4 3 -459.753571151942253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.3185 % / 0.7801 % ||T1||/||T2|| : 9.4881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668105 | | 2 3 | 2 1 | 47 | | 0.203128 | | 3 2 | 1 1 | 23 | | 0.668106 | | 3 2 | 2 1 | 24 | | 0.203130 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.024869 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.024870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7532 % Double Excitation Contribution (+/-): 0.3392 % / 0.9075 % ||T1||/||T2|| : 8.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676242 | | 3 2 | 1 1 | 23 | | -0.676241 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.025819 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024259 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.025819 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.2689 % / 0.6831 % ||T1||/||T2|| : 10.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.202234 | | 2 3 | 2 1 | 47 | | 0.654316 | | 3 2 | 1 1 | 23 | | -0.202240 | | 3 2 | 2 1 | 24 | | 0.654327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.020578 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.020060 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.020578 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.020060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019514 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2817306434171769 Iter. 1: Coupled cluster CCSD energy : -460.2947299964937997 Iter. 2: Coupled cluster CCSD energy : -460.3010929739182870 Iter. 3: Coupled cluster CCSD energy : -460.3010702220906296 Iter. 4: Coupled cluster CCSD energy : -460.3010972685880233 Iter. 5: Coupled cluster CCSD energy : -460.3011061211332731 Iter. 6: Coupled cluster CCSD energy : -460.3011060758916528 Iter. 7: Coupled cluster CCSD energy : -460.3011067231199149 Iter. 8: Coupled cluster CCSD energy : -460.3011070648329337 Iter. 9: Coupled cluster CCSD energy : -460.3011069150406911 Iter. 10: Coupled cluster CCSD energy : -460.3011068620875221 Iter. 11: Coupled cluster CCSD energy : -460.3011068640183225 CCSD energy converged to within 0.10D-07 is -460.301106864018 Final 2-norm of the CC vector function: 6.80723228D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0504024112 Total RSTAR energy: -460.2817306434 Total CCSD energy: -460.3011068640 +--------------------------------------------+ ! 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: 21356 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 0.3448576277 9.3840534050 2 0.4939253587 13.4403927068 3 0.5203147655 14.1584849950 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.956249236320275 @@ 1 2 -459.807181505311519 @@ 1 3 -459.780792098485449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3040 % Double Excitation Contribution : 5.6960 % ||T1||/||T2|| : 4.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.925322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.119382 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.058589 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.048174 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5309 % Double Excitation Contribution : 4.4691 % ||T1||/||T2|| : 4.6234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.669912 | | 3 3 | 1 1 | 110 | | 0.669912 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.056425 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056425 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.050478 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.050478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4618 % Double Excitation Contribution : 6.5382 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.765200 | | 1 1 | 3 2 | 46 | | 0.312921 | | 2 2 | 1 1 | 87 | | -0.265946 | | 2 2 | 2 1 | 88 | | -0.195332 | | 3 3 | 1 1 | 110 | | -0.265946 | | 3 3 | 2 1 | 111 | | -0.195332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.071496 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.088798 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.075469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051140 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.1894649534 5.1556036409 2 0.4618537684 12.5676803409 3 0.4808717163 13.0851850282 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.111641910634091 @@ 1 2 -459.839253095614026 @@ 1 3 -459.820235147709127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3195 % Double Excitation Contribution (+/-): 0.1423 % / 0.5382 % ||T1||/||T2|| : 12.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.938352 | | 1 1 | 2 2 | 45 | | -0.267594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016868 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.018291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8552 % Double Excitation Contribution (+/-): 0.3422 % / 0.8026 % ||T1||/||T2|| : 9.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.656844 | | 2 2 | 2 1 | 88 | | 0.211675 | | 3 3 | 1 1 | 110 | | 0.656844 | | 3 3 | 2 1 | 111 | | 0.211675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029708 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029708 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6826 % Double Excitation Contribution (+/-): 0.2567 % / 1.0607 % ||T1||/||T2|| : 8.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667090 | | 2 2 | 2 1 | 88 | | 0.202708 | | 3 3 | 1 1 | 110 | | -0.667090 | | 3 3 | 2 1 | 111 | | -0.202708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029351 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.029351 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022955 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.1707882798 4.6473855002 2 0.4236529341 11.5281827623 3 0.4643618401 12.6359284433 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.130318584219879 @@ 2 2 -459.877453929888588 @@ 2 3 -459.836745023923243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6049 % Double Excitation Contribution : 9.3951 % ||T1||/||T2|| : 3.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.922078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.205728 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.081505 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.190373 Printed all double excitations greater than 0.061303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0139 % Double Excitation Contribution : 5.9861 % ||T1||/||T2|| : 3.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.888941 | | 1 2 | 3 1 | 49 | | -0.309338 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.113044 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9533 % Double Excitation Contribution : 5.0467 % ||T1||/||T2|| : 4.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.267124 | | 1 2 | 3 1 | 49 | | 0.920074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.072974 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.051380 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.065618 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.063677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044930 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.1552941014 4.2257674588 2 0.4077750285 11.0961229711 3 0.4563795464 12.4187191829 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.145812762616742 @@ 2 2 -459.893331835542824 @@ 2 3 -459.844727317608033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution (+/-): 0.1636 % / 1.9589 % ||T1||/||T2|| : 6.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951997 | | 1 2 | 2 1 | 48 | | -0.205754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.090230 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.040247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3586 % Double Excitation Contribution (+/-): 0.3214 % / 1.3200 % ||T1||/||T2|| : 7.7410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.869252 | | 1 2 | 3 1 | 49 | | -0.392821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.026459 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.032232 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.056610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.3335 % / 1.2124 % ||T1||/||T2|| : 7.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.340159 | | 1 2 | 3 1 | 49 | | 0.901817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031660 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.025564 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.027303 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.035920 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.031911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.1707882798 4.6473855002 2 0.4236529341 11.5281827623 3 0.4643618401 12.6359284433 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.130318584219879 @@ 3 2 -459.877453929888532 @@ 3 3 -459.836745023923186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6049 % Double Excitation Contribution : 9.3951 % ||T1||/||T2|| : 3.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.922078 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.205728 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.081505 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.190373 Printed all double excitations greater than 0.061303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0139 % Double Excitation Contribution : 5.9861 % ||T1||/||T2|| : 3.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.888941 | | 1 3 | 3 1 | 60 | | -0.309338 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.113044 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9533 % Double Excitation Contribution : 5.0467 % ||T1||/||T2|| : 4.3376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.267124 | | 1 3 | 3 1 | 60 | | 0.920074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.063677 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.065618 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.051380 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.072974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044930 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.1552941014 4.2257674588 2 0.4077750285 11.0961229711 3 0.4563795464 12.4187191829 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.145812762616686 @@ 3 2 -459.893331835542767 @@ 3 3 -459.844727317607976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution (+/-): 0.1636 % / 1.9589 % ||T1||/||T2|| : 6.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951997 | | 1 3 | 2 1 | 59 | | -0.205754 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.090230 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.040247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3586 % Double Excitation Contribution (+/-): 0.3214 % / 1.3200 % ||T1||/||T2|| : 7.7410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.869252 | | 1 3 | 3 1 | 60 | | -0.392821 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.026459 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.032232 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.056610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.3335 % / 1.2124 % ||T1||/||T2|| : 7.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.340159 | | 1 3 | 3 1 | 60 | | 0.901817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.031911 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.027303 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.035920 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.025564 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.4939244907 13.4403690876 2 0.4958772104 13.4935052921 3 0.5447970970 14.8246831224 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.807182373302965 @@ 4 2 -459.805229653657818 @@ 4 3 -459.756309767038886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9731 % Double Excitation Contribution : 5.0269 % ||T1||/||T2|| : 4.3466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667966 | | 3 2 | 1 1 | 23 | | 0.667965 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044944 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.056256 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.055719 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044944 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.056256 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.055719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.194908 Printed all double excitations greater than 0.044842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1373 % Double Excitation Contribution : 4.8627 % ||T1||/||T2|| : 4.4232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.660544 | | 3 2 | 1 1 | 23 | | 0.660544 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.056673 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.056673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2567 % Double Excitation Contribution : 4.7433 % ||T1||/||T2|| : 4.4813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.650117 | | 3 2 | 2 1 | 24 | | -0.650192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009092 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.009093 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009928 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.011400 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010035 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009925 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.011398 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010034 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.012431 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033244 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.016135 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | -0.010088 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.016300 | | 1 2 3 1 | 1 2 1 1 | 58 2 | 158 | 0.015860 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033243 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015860 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | 0.010088 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.016174 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016173 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033241 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | -0.010088 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015858 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016174 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.012430 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.016298 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033240 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | -0.010087 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.016133 | | 3 1 1 2 | 2 23 1 1 | 2 69 | 6802 | 0.015858 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.016172 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.032501 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010745 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.010639 | | 4 1 2 2 | 11 1 1 1 | 57 47 | 4657 | 0.009792 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.011440 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.032499 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010744 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.010638 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.032500 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010745 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.010638 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.009792 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.009791 | | 4 1 2 2 | 1 23 1 1 | 47 69 | 6847 | -0.011439 | | 1 1 3 2 | 1 12 1 1 | 58 58 | 5758 | -0.011439 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.032498 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.011438 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010744 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.010638 | | 1 1 3 2 | 33 22 1 1 | 90 68 | 6790 | -0.009791 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021122 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011396 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015037 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.041331 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.017697 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.022152 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013315 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.028771 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.010854 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.008751 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010490 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015384 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021123 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011397 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.010290 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.010782 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.011226 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.015836 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.018173 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009062 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.009916 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.010291 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015385 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.010290 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015037 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011875 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021123 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.011133 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | 0.009192 | | 2 1 3 1 | 11 2 1 2 | 56 45 | 13048 | 0.011397 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037541 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018487 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015385 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015384 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | -0.010626 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.010781 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.015834 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009061 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.009915 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.010289 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015035 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.011225 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011873 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021121 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.011132 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | -0.009191 | | 3 2 2 2 | 10 4 1 1 | 32 90 | 16084 | 0.011395 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.022149 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013313 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015383 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010489 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015383 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | 0.010624 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015035 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.041326 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.017694 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.018171 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037537 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018485 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015383 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.028768 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.010852 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.008750 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.195199 Printed all double excitations greater than 0.008712 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.4808733963 13.0852307422 2 0.4972102716 13.5297797334 3 0.5249605595 14.2849034791 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.820233467748892 @@ 4 2 -459.803896592428089 @@ 4 3 -459.776146304539338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2566 % / 1.0607 % ||T1||/||T2|| : 8.6552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667079 | | 2 3 | 2 1 | 47 | | 0.202738 | | 3 2 | 1 1 | 23 | | 0.667079 | | 3 2 | 2 1 | 24 | | 0.202738 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029353 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.2648 % / 1.2407 % ||T1||/||T2|| : 8.0886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676499 | | 3 2 | 1 1 | 23 | | -0.676499 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.029252 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.026913 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029252 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.026913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7521 % Double Excitation Contribution (+/-): 0.2029 % / 1.0450 % ||T1||/||T2|| : 8.8958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.201543 | | 2 3 | 2 1 | 47 | | 0.651415 | | 3 2 | 1 1 | 23 | | -0.201543 | | 3 2 | 2 1 | 24 | | 0.651415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005255 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005526 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005022 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005255 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005526 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005022 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004771 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005547 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009798 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.005873 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.015486 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004694 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004698 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.012812 | | 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006716 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005974 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016705 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008062 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.005389 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007690 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005974 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016705 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.005389 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008062 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007690 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004771 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005547 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.005873 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.015486 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.012812 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004694 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009798 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004698 | | 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006716 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004493 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.018359 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005593 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005917 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004859 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.018359 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006373 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005593 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005917 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005214 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005214 | | 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.006187 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005154 | | 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.006187 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004493 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005154 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006273 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.016494 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.020108 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005818 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.008623 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011220 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006745 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004936 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013405 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005114 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004484 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | 0.004544 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | -0.005613 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005758 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008008 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006359 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.009017 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004508 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004992 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005076 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007868 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007371 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006143 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006354 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010978 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005614 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.004747 | | 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005677 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017561 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008191 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005583 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005497 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | 0.004544 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | -0.005613 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008008 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004508 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004992 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005076 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006273 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006143 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006354 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010978 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005614 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.004747 | | 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005677 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005758 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011220 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006745 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007868 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004484 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005497 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007371 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.016494 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.020108 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005818 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.008623 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006359 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009017 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017561 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008191 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005583 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004936 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013405 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.004468 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3011068640183225 Iter. 1: Coupled cluster CC3 energy : -460.3117153944705251 Iter. 2: Coupled cluster CC3 energy : -460.3121920858033036 Iter. 3: Coupled cluster CC3 energy : -460.3124808672502581 Iter. 4: Coupled cluster CC3 energy : -460.3125068720966624 Iter. 5: Coupled cluster CC3 energy : -460.3125017495284510 Iter. 6: Coupled cluster CC3 energy : -460.3125022165861537 Iter. 7: Coupled cluster CC3 energy : -460.3125025123882210 Iter. 8: Coupled cluster CC3 energy : -460.3125023097405801 Iter. 9: Coupled cluster CC3 energy : -460.3125022733427727 Iter. 10: Coupled cluster CC3 energy : -460.3125022541776161 Iter. 11: Coupled cluster CC3 energy : -460.3125022512767259 CC3 energy converged to within 0.10D-07 is -460.312502251277 Final 2-norm of the CC vector function: 2.06685295D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0504024112 Total RSTAR energy: -460.3011068640 Total CC3 energy: -460.3125022513 +--------------------------------------------+ ! 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: 21356 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= 0.520315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3397822905 9.2459464545 2 0.4918578200 13.3841321159 3 0.5148656528 14.0102070961 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.972719960776601 @@ 1 2 -459.820644431304800 @@ 1 3 -459.797636598432405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0686 % Double Excitation Contribution : 6.9314 % ||T1||/||T2|| : 3.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.141071 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069783 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055521 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.052655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1909 % Double Excitation Contribution : 5.8091 % ||T1||/||T2|| : 4.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664884 | | 3 3 | 1 1 | 110 | | 0.664884 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.071941 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.071941 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057102 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5444 % Double Excitation Contribution : 16.4556 % ||T1||/||T2|| : 2.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.749168 | | 1 1 | 3 2 | 46 | | 0.271003 | | 2 2 | 2 1 | 88 | | -0.207350 | | 3 3 | 2 1 | 111 | | -0.207350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.185675 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.158915 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.101266 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.116957 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.116957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.182805 Printed all double excitations greater than 0.081131 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= 0.514866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339799 9.246403 2 0.491855 13.384068 3 0.514906 14.011295 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.797596600737450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0694 % Double Excitation Contribution : 6.9306 % ||T1||/||T2|| : 3.6645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.141050 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069769 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055518 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.192945 Printed all double excitations greater than 0.052652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1909 % Double Excitation Contribution : 5.8091 % ||T1||/||T2|| : 4.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664884 | | 3 3 | 1 1 | 110 | | 0.664884 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.071941 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.071941 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057102 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6669 % Double Excitation Contribution : 16.3331 % ||T1||/||T2|| : 2.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.749806 | | 1 1 | 3 2 | 46 | | 0.271181 | | 2 2 | 2 1 | 88 | | -0.207408 | | 3 3 | 2 1 | 111 | | -0.207408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.184763 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.158466 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.101155 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.115955 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.115955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.182939 Printed all double excitations greater than 0.080829 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= 0.491855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339888 9.248819 2 0.491889 13.384992 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.820612841307195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0815 % Double Excitation Contribution : 6.9185 % ||T1||/||T2|| : 3.6680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.140882 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069709 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055477 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.192958 Printed all double excitations greater than 0.052606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2165 % Double Excitation Contribution : 5.7835 % ||T1||/||T2|| : 4.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664994 | | 3 3 | 1 1 | 110 | | 0.664994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.071682 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.071682 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056994 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194130 Printed all double excitations greater than 0.048098 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340420 9.263310 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340419 9.263272 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.972083261355408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1603 % Double Excitation Contribution : 6.8397 % ||T1||/||T2|| : 3.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.139552 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.069047 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055124 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.054287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.193039 Printed all double excitations greater than 0.052306 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.480872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909725662 5.1966278728 2 0.4609996363 12.5444382231 3 0.4794316174 13.0459979440 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.121529685063479 @@ 1 2 -459.851502615011384 @@ 1 3 -459.833070633856494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.1675 % / 0.6200 % ||T1||/||T2|| : 11.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.938423 | | 1 1 | 2 2 | 45 | | -0.266535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019100 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5079 % Double Excitation Contribution (+/-): 0.4626 % / 1.0295 % ||T1||/||T2|| : 8.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.655485 | | 2 2 | 2 1 | 88 | | 0.212824 | | 3 3 | 1 1 | 110 | | 0.655485 | | 3 3 | 2 1 | 111 | | 0.212824 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036904 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036904 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2726 % Double Excitation Contribution (+/-): 0.3476 % / 1.3798 % ||T1||/||T2|| : 7.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665953 | | 2 2 | 2 1 | 88 | | 0.201833 | | 3 3 | 1 1 | 110 | | -0.665953 | | 3 3 | 2 1 | 111 | | -0.201833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036965 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.036965 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026286 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= 0.479432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190973 5.196626 2 0.460997 12.544370 3 0.479429 13.045923 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.833073384593149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.1675 % / 0.6200 % ||T1||/||T2|| : 11.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.938423 | | 1 1 | 2 2 | 45 | | -0.266535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019100 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5079 % Double Excitation Contribution (+/-): 0.4626 % / 1.0295 % ||T1||/||T2|| : 8.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.655485 | | 2 2 | 2 1 | 88 | | 0.212824 | | 3 3 | 1 1 | 110 | | 0.655485 | | 3 3 | 2 1 | 111 | | 0.212824 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036904 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036904 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2726 % Double Excitation Contribution (+/-): 0.3476 % / 1.3798 % ||T1||/||T2|| : 7.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665953 | | 2 2 | 2 1 | 88 | | 0.201833 | | 3 3 | 1 1 | 110 | | -0.665953 | | 3 3 | 2 1 | 111 | | -0.201833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036965 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.036965 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026286 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= 0.460997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190986 5.196999 2 0.461004 12.544557 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.851498236200314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2132 % Double Excitation Contribution (+/-): 0.1673 % / 0.6195 % ||T1||/||T2|| : 11.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.938428 | | 1 1 | 2 2 | 45 | | -0.266542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019083 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5109 % Double Excitation Contribution (+/-): 0.4615 % / 1.0277 % ||T1||/||T2|| : 8.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.655486 | | 2 2 | 2 1 | 88 | | 0.212862 | | 3 3 | 1 1 | 110 | | 0.655486 | | 3 3 | 2 1 | 111 | | 0.212862 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036845 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036845 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024406 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191179 5.202236 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191179 5.202235 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 -460.121323611589503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2238 % Double Excitation Contribution (+/-): 0.1646 % / 0.6117 % ||T1||/||T2|| : 11.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.938433 | | 1 1 | 2 2 | 45 | | -0.266635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018824 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.019986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017621 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.464362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633757854 4.4456812667 2 0.4202856816 11.4365551602 3 0.4614485141 12.5566528099 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.149126465891868 @@ 2 2 -459.892216569669642 @@ 2 3 -459.851053737192444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7509 % Double Excitation Contribution : 12.2491 % ||T1||/||T2|| : 2.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.906029 | | 1 2 | 2 1 | 48 | | -0.187756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247304 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.093104 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.187351 Printed all double excitations greater than 0.069997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0015 % Double Excitation Contribution : 7.9985 % ||T1||/||T2|| : 3.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.882839 | | 1 2 | 3 1 | 49 | | -0.288732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056660 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.146968 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3357 % Double Excitation Contribution : 6.6643 % ||T1||/||T2|| : 3.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.247599 | | 1 2 | 3 1 | 49 | | 0.919153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084813 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062651 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.083220 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051631 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= 0.461449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163387 4.445976 2 0.420284 11.436514 3 0.461447 12.556605 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.851055483316372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7510 % Double Excitation Contribution : 12.2490 % ||T1||/||T2|| : 2.6766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.906033 | | 1 2 | 2 1 | 48 | | -0.187737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247303 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.093103 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.187351 Printed all double excitations greater than 0.069997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0013 % Double Excitation Contribution : 7.9987 % ||T1||/||T2|| : 3.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.882852 | | 1 2 | 3 1 | 49 | | -0.288701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056660 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.146973 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3359 % Double Excitation Contribution : 6.6641 % ||T1||/||T2|| : 3.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.247538 | | 1 2 | 3 1 | 49 | | 0.919173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084815 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062653 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.083210 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051630 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= 0.420284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163559 4.450654 2 0.420341 11.438060 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.892161249537651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8156 % Double Excitation Contribution : 12.1844 % ||T1||/||T2|| : 2.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.906410 | | 1 2 | 2 1 | 48 | | -0.187629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.246384 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.092886 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187420 Printed all double excitations greater than 0.069812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0515 % Double Excitation Contribution : 7.9485 % ||T1||/||T2|| : 3.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.883150 | | 1 2 | 3 1 | 49 | | -0.288769 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.146086 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.191887 Printed all double excitations greater than 0.056386 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164535 4.477225 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164532 4.477143 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.147970271469376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1386 % Double Excitation Contribution : 11.8614 % ||T1||/||T2|| : 2.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.908290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.241753 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.091804 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.069663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187764 Printed all double excitations greater than 0.068881 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.456380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1500982364 4.0843807787 2 0.4052111925 11.0263574444 3 0.4537276277 12.3465568047 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.162404014921378 @@ 2 2 -459.907291058809790 @@ 2 3 -459.858774623552506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2123 % Double Excitation Contribution (+/-): 0.2028 % / 2.5850 % ||T1||/||T2|| : 5.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.947705 | | 1 2 | 2 1 | 48 | | -0.209922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.109914 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.046244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6057 % Double Excitation Contribution (+/-): 0.4908 % / 1.9035 % ||T1||/||T2|| : 6.3848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.868584 | | 1 2 | 3 1 | 49 | | -0.381911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.041697 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.045441 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.074796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7653 % Double Excitation Contribution (+/-): 0.4971 % / 1.7376 % ||T1||/||T2|| : 6.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.336152 | | 1 2 | 3 1 | 49 | | 0.901711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.044221 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.037168 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.031060 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.036908 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.043984 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029898 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= 0.453728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150098 4.084376 2 0.405204 11.026165 3 0.453719 12.346323 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.858783226996820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2123 % Double Excitation Contribution (+/-): 0.2028 % / 2.5849 % ||T1||/||T2|| : 5.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.947707 | | 1 2 | 2 1 | 48 | | -0.209908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.109913 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.046244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033393 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 : 97.6056 % Double Excitation Contribution (+/-): 0.4909 % / 1.9036 % ||T1||/||T2|| : 6.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.868616 | | 1 2 | 3 1 | 49 | | -0.381839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.041696 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.045444 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.074800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7654 % Double Excitation Contribution (+/-): 0.4970 % / 1.7376 % ||T1||/||T2|| : 6.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.336063 | | 1 2 | 3 1 | 49 | | 0.901751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.044224 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.037169 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.031061 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.036903 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.043976 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.040095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 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= 0.405204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150258 4.088731 2 0.405264 11.027784 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.907238625293473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2310 % Double Excitation Contribution (+/-): 0.2016 % / 2.5674 % ||T1||/||T2|| : 5.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.947845 | | 1 2 | 2 1 | 48 | | -0.209742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.109373 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.046116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.033281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6300 % Double Excitation Contribution (+/-): 0.4847 % / 1.8853 % ||T1||/||T2|| : 6.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.868807 | | 1 2 | 3 1 | 49 | | -0.381832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.041270 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.044973 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.074252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030790 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150998 4.108874 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150998 4.108870 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 -460.161504067956798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3096 % Double Excitation Contribution (+/-): 0.1969 % / 2.4936 % ||T1||/||T2|| : 6.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.948413 | | 1 2 | 2 1 | 48 | | -0.209057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.107094 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.045540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.032805 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.464362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633757854 4.4456812667 2 0.4202856816 11.4365551602 3 0.4614485141 12.5566528099 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.149126465891868 @@ 3 2 -459.892216569669586 @@ 3 3 -459.851053737192444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7509 % Double Excitation Contribution : 12.2491 % ||T1||/||T2|| : 2.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.906029 | | 1 3 | 2 1 | 59 | | -0.187756 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247304 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.093104 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.187351 Printed all double excitations greater than 0.069997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0015 % Double Excitation Contribution : 7.9985 % ||T1||/||T2|| : 3.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.882839 | | 1 3 | 3 1 | 60 | | -0.288732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056660 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.146968 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3357 % Double Excitation Contribution : 6.6643 % ||T1||/||T2|| : 3.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.247599 | | 1 3 | 3 1 | 60 | | 0.919153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082087 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.083220 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062651 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051631 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= 0.461449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163387 4.445976 2 0.420284 11.436514 3 0.461447 12.556605 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.851055483316372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7510 % Double Excitation Contribution : 12.2490 % ||T1||/||T2|| : 2.6766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.906033 | | 1 3 | 2 1 | 59 | | -0.187737 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247303 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.093103 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.187351 Printed all double excitations greater than 0.069997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0013 % Double Excitation Contribution : 7.9987 % ||T1||/||T2|| : 3.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.882852 | | 1 3 | 3 1 | 60 | | -0.288701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056660 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.146973 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3359 % Double Excitation Contribution : 6.6641 % ||T1||/||T2|| : 3.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.247538 | | 1 3 | 3 1 | 60 | | 0.919173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082086 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.083210 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062653 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051630 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= 0.420284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163559 4.450654 2 0.420341 11.438060 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.892161249537651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8156 % Double Excitation Contribution : 12.1844 % ||T1||/||T2|| : 2.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.906410 | | 1 3 | 2 1 | 59 | | -0.187629 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.246384 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.092886 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187420 Printed all double excitations greater than 0.069812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0515 % Double Excitation Contribution : 7.9485 % ||T1||/||T2|| : 3.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.883150 | | 1 3 | 3 1 | 60 | | -0.288769 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.146086 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.191887 Printed all double excitations greater than 0.056386 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164535 4.477225 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164532 4.477143 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.147970271469319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1386 % Double Excitation Contribution : 11.8614 % ||T1||/||T2|| : 2.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.908290 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.241753 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.091804 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.069663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187764 Printed all double excitations greater than 0.068881 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.456380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1500982364 4.0843807787 2 0.4052111925 11.0263574444 3 0.4537276277 12.3465568047 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.162404014921378 @@ 3 2 -459.907291058809733 @@ 3 3 -459.858774623552449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2123 % Double Excitation Contribution (+/-): 0.2028 % / 2.5850 % ||T1||/||T2|| : 5.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.947705 | | 1 3 | 2 1 | 59 | | -0.209922 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.109914 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.046244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6057 % Double Excitation Contribution (+/-): 0.4908 % / 1.9035 % ||T1||/||T2|| : 6.3848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.868584 | | 1 3 | 3 1 | 60 | | -0.381911 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.041697 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.045441 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.074796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7653 % Double Excitation Contribution (+/-): 0.4971 % / 1.7376 % ||T1||/||T2|| : 6.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.336152 | | 1 3 | 3 1 | 60 | | 0.901711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.040096 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.044221 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.036908 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.043984 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.031060 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.037168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029898 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= 0.453728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150098 4.084376 2 0.405204 11.026165 3 0.453719 12.346323 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.858783226996820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2123 % Double Excitation Contribution (+/-): 0.2028 % / 2.5849 % ||T1||/||T2|| : 5.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.947707 | | 1 3 | 2 1 | 59 | | -0.209908 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.109913 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.046244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033393 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 : 97.6056 % Double Excitation Contribution (+/-): 0.4909 % / 1.9036 % ||T1||/||T2|| : 6.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.868616 | | 1 3 | 3 1 | 60 | | -0.381839 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.041696 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.045444 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.074800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7654 % Double Excitation Contribution (+/-): 0.4970 % / 1.7376 % ||T1||/||T2|| : 6.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.336063 | | 1 3 | 3 1 | 60 | | 0.901751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.040095 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.044224 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.036903 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.043976 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.031061 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.037169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 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= 0.405204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150258 4.088731 2 0.405264 11.027784 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.907238625293473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2310 % Double Excitation Contribution (+/-): 0.2016 % / 2.5674 % ||T1||/||T2|| : 5.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.947845 | | 1 3 | 2 1 | 59 | | -0.209742 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.109373 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.046116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.033281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6300 % Double Excitation Contribution (+/-): 0.4847 % / 1.8853 % ||T1||/||T2|| : 6.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.868807 | | 1 3 | 3 1 | 60 | | -0.381832 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.041270 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.044973 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.074252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030790 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150998 4.108874 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150998 4.108870 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 -460.161504067956798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3096 % Double Excitation Contribution (+/-): 0.1969 % / 2.4936 % ||T1||/||T2|| : 6.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.948413 | | 1 3 | 2 1 | 59 | | -0.209057 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.107094 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.045540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.032805 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.544797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4918315991 13.3834186090 2 0.4937915727 13.4367522052 3 0.5347646737 14.5516869981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.820670652202125 @@ 4 2 -459.818710678547234 @@ 4 3 -459.777737577570122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4172 % Double Excitation Contribution : 6.5828 % ||T1||/||T2|| : 3.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662156 | | 3 2 | 1 1 | 23 | | 0.662157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052552 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071881 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061395 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052552 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071881 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.193305 Printed all double excitations greater than 0.051314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6930 % Double Excitation Contribution : 6.3070 % ||T1||/||T2|| : 3.8543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.654458 | | 3 2 | 1 1 | 23 | | 0.654459 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.072357 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.072357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193590 Printed all double excitations greater than 0.050227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3996 % Double Excitation Contribution : 75.6004 % ||T1||/||T2|| : 0.5681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.338565 | | 3 2 | 2 1 | 24 | | 0.338569 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.785308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.098792 Printed all double excitations greater than 0.173897 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= 0.534765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491843 13.383723 2 0.493800 13.436979 3 0.535190 14.563268 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= 0.535190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491843 13.383722 2 0.493800 13.436982 3 0.535173 14.562795 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.777329362752255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4282 % Double Excitation Contribution : 6.5718 % ||T1||/||T2|| : 3.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662192 | | 3 2 | 1 1 | 23 | | 0.662193 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052504 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071823 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061355 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052503 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071823 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.193316 Printed all double excitations greater than 0.051271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6999 % Double Excitation Contribution : 6.3001 % ||T1||/||T2|| : 3.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.654482 | | 3 2 | 1 1 | 23 | | 0.654481 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.072299 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.072299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193597 Printed all double excitations greater than 0.050200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7812 % Double Excitation Contribution : 74.2188 % ||T1||/||T2|| : 0.5894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.347864 | | 3 2 | 2 1 | 24 | | 0.347865 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.777236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.101550 Printed all double excitations greater than 0.172301 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= 0.493800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491886 13.384905 2 0.493835 13.437931 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.818667369440959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4774 % Double Excitation Contribution : 6.5226 % ||T1||/||T2|| : 3.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662391 | | 3 2 | 1 1 | 23 | | 0.662391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052326 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071434 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061208 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052326 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071434 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193367 Printed all double excitations greater than 0.051079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7334 % Double Excitation Contribution : 6.2666 % ||T1||/||T2|| : 3.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.654610 | | 3 2 | 1 1 | 23 | | 0.654610 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071884 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.071884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.193632 Printed all double excitations greater than 0.050066 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491886 13.384909 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.820615870575296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4774 % Double Excitation Contribution : 6.5226 % ||T1||/||T2|| : 3.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662391 | | 3 2 | 1 1 | 23 | | 0.662391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052326 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.071434 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.061208 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052326 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.071434 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.061208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193367 Printed all double excitations greater than 0.051079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.524961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4794030287 13.0452200052 2 0.4880049563 13.2792903622 3 0.4959860686 13.4964674749 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.833099222584337 @@ 4 2 -459.824497294976823 @@ 4 3 -459.816516182697512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2620 % Double Excitation Contribution (+/-): 0.3502 % / 1.3878 % ||T1||/||T2|| : 7.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665889 | | 2 3 | 2 1 | 47 | | 0.201917 | | 3 2 | 1 1 | 23 | | 0.665889 | | 3 2 | 2 1 | 24 | | 0.201917 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.037163 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.037163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4368 % Double Excitation Contribution (+/-): 0.2847 % / 76.2784 % ||T1||/||T2|| : 0.5533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.337781 | | 3 2 | 1 1 | 23 | | -0.337781 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.797676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.096823 Printed all double excitations greater than 0.175001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7499 % Double Excitation Contribution (+/-): 0.3819 % / 2.8682 % ||T1||/||T2|| : 5.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664434 | | 3 2 | 1 1 | 23 | | -0.664434 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.104358 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.038556 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.038556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036056 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= 0.495986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479417 13.045590 2 0.489525 13.320660 3 0.496132 13.500430 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= 0.496132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479417 13.045598 2 0.489518 13.320467 3 0.496131 13.500419 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.816370970601042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2676 % Double Excitation Contribution (+/-): 0.3487 % / 1.3837 % ||T1||/||T2|| : 7.5314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665903 | | 2 3 | 2 1 | 47 | | 0.201952 | | 3 2 | 1 1 | 23 | | 0.665903 | | 3 2 | 2 1 | 24 | | 0.201952 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.037082 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.037082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0601 % Double Excitation Contribution (+/-): 0.2873 % / 67.6526 % ||T1||/||T2|| : 0.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.397161 | | 3 2 | 1 1 | 23 | | -0.397161 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.749597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.113243 Printed all double excitations greater than 0.164851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1031 % Double Excitation Contribution (+/-): 0.3815 % / 3.5154 % ||T1||/||T2|| : 4.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661016 | | 2 3 | 2 1 | 47 | | 0.199516 | | 3 2 | 1 1 | 23 | | -0.661016 | | 3 2 | 2 1 | 24 | | -0.199516 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.128374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039481 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= 0.489518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479424 13.045795 2 0.489851 13.329525 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= 0.489851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479425 13.045812 2 0.489840 13.329216 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.822662545854939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2701 % Double Excitation Contribution (+/-): 0.3481 % / 1.3818 % ||T1||/||T2|| : 7.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665915 | | 2 3 | 2 1 | 47 | | 0.201935 | | 3 2 | 1 1 | 23 | | 0.665915 | | 3 2 | 2 1 | 24 | | 0.201935 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.037024 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.037024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4705 % Double Excitation Contribution (+/-): 0.2880 % / 65.2415 % ||T1||/||T2|| : 0.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.412071 | | 3 2 | 1 1 | 23 | | -0.412071 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.735652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.117423 Printed all double excitations greater than 0.161901 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479429 13.045916 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.833073654281122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2720 % Double Excitation Contribution (+/-): 0.3476 % / 1.3804 % ||T1||/||T2|| : 7.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665920 | | 2 3 | 2 1 | 47 | | 0.201941 | | 3 2 | 1 1 | 23 | | 0.665920 | | 3 2 | 2 1 | 24 | | 0.201941 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.036992 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.036992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026291 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0504024112 Total MP2 energy: -460.2805248620 Total CC2 energy: -460.2817306434 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3472277 | 9.44855 | 76207.665 | 96.85 | | ^1A1 | 2 | 0.4966416 | 13.51431 | 109000.230 | 96.74 | | ^1A1 | 3 | 0.5233176 | 14.24020 | 114854.928 | 96.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1898424 | 5.16587 | 41665.585 | 99.50 | | ^3A1 | 2 | 0.4635530 | 12.61392 | 101738.124 | 99.06 | | ^3A1 | 3 | 0.4828812 | 13.13987 | 105980.168 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1781138 | 4.84672 | 39091.468 | 95.09 | | ^1B1 | 2 | 0.4243356 | 11.54676 | 93130.898 | 95.38 | | ^1B1 | 3 | 0.4634259 | 12.61046 | 101710.230 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1595056 | 4.34037 | 35007.430 | 98.80 | | ^3B1 | 2 | 0.4091155 | 11.13260 | 89790.477 | 98.67 | | ^3B1 | 3 | 0.4547012 | 12.37305 | 99795.381 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1781138 | 4.84672 | 39091.468 | 95.09 | | ^1B2 | 2 | 0.4243356 | 11.54676 | 93130.898 | 95.38 | | ^1B2 | 3 | 0.4634259 | 12.61046 | 101710.230 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1595056 | 4.34037 | 35007.430 | 98.80 | | ^3B2 | 2 | 0.4091155 | 11.13260 | 89790.477 | 98.67 | | ^3B2 | 3 | 0.4547012 | 12.37305 | 99795.381 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4966416 | 13.51430 | 109000.220 | 96.24 | | ^1A2 | 2 | 0.4988122 | 13.57337 | 109476.633 | 96.38 | | ^1A2 | 3 | 0.5491175 | 14.94225 | 120517.362 | 96.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4828802 | 13.13984 | 105979.959 | 98.90 | | ^3A2 | 2 | 0.5003284 | 13.61463 | 109809.390 | 98.75 | | ^3A2 | 3 | 0.5281595 | 14.37195 | 115917.609 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9345029697 2 ^1A1 -459.7850890466 3 ^1A1 -459.7584130828 1 ^3A1 -460.0918882685 2 ^3A1 -459.8181776378 3 ^3A1 -459.7988494635 1 ^1B1 -460.1036168074 2 ^1B1 -459.8573950450 3 ^1B1 -459.8183047338 1 ^3B1 -460.1222250542 2 ^3B1 -459.8726151219 3 ^3B1 -459.8270294281 1 ^1B2 -460.1036168074 2 ^1B2 -459.8573950450 3 ^1B2 -459.8183047338 1 ^3B2 -460.1222250542 2 ^3B2 -459.8726151219 3 ^3B2 -459.8270294281 1 ^1A2 -459.7850890918 2 ^1A2 -459.7829183987 3 ^1A2 -459.7326131315 1 ^3A2 -459.7988504175 2 ^3A2 -459.7814022440 3 ^3A2 -459.7535711519 Total SCF energy: -460.0504024112 Total RSTAR energy: -460.2817306434 Total CCSD energy: -460.3011068640 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3448576 | 9.38405 | 75687.500 | 94.30 | | ^1A1 | 2 | 0.4939254 | 13.44039 | 108404.085 | 95.53 | | ^1A1 | 3 | 0.5203148 | 14.15848 | 114195.890 | 93.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1894650 | 5.15560 | 41582.750 | 99.32 | | ^3A1 | 2 | 0.4618538 | 12.56768 | 101365.185 | 98.86 | | ^3A1 | 3 | 0.4808717 | 13.08519 | 105539.142 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1707883 | 4.64739 | 37483.694 | 90.60 | | ^1B1 | 2 | 0.4236529 | 11.52818 | 92981.071 | 94.01 | | ^1B1 | 3 | 0.4643618 | 12.63593 | 101915.643 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1552941 | 4.22577 | 34083.115 | 97.88 | | ^3B1 | 2 | 0.4077750 | 11.09612 | 89496.273 | 98.36 | | ^3B1 | 3 | 0.4563795 | 12.41872 | 100163.732 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1707883 | 4.64739 | 37483.694 | 90.60 | | ^1B2 | 2 | 0.4236529 | 11.52818 | 92981.071 | 94.01 | | ^1B2 | 3 | 0.4643618 | 12.63593 | 101915.643 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1552941 | 4.22577 | 34083.115 | 97.88 | | ^3B2 | 2 | 0.4077750 | 11.09612 | 89496.273 | 98.36 | | ^3B2 | 3 | 0.4563795 | 12.41872 | 100163.732 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4939245 | 13.44037 | 108403.895 | 94.97 | | ^1A2 | 2 | 0.4958772 | 13.49351 | 108832.467 | 95.14 | | ^1A2 | 3 | 0.5447971 | 14.82468 | 119569.141 | 95.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4808734 | 13.08523 | 105539.510 | 98.68 | | ^3A2 | 2 | 0.4972103 | 13.52978 | 109125.040 | 98.49 | | ^3A2 | 3 | 0.5249606 | 14.28490 | 115215.524 | 98.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9562492363 2 ^1A1 -459.8071815053 3 ^1A1 -459.7807920985 1 ^3A1 -460.1116419106 2 ^3A1 -459.8392530956 3 ^3A1 -459.8202351477 1 ^1B1 -460.1303185842 2 ^1B1 -459.8774539299 3 ^1B1 -459.8367450239 1 ^3B1 -460.1458127626 2 ^3B1 -459.8933318355 3 ^3B1 -459.8447273176 1 ^1B2 -460.1303185842 2 ^1B2 -459.8774539299 3 ^1B2 -459.8367450239 1 ^3B2 -460.1458127626 2 ^3B2 -459.8933318355 3 ^3B2 -459.8447273176 1 ^1A2 -459.8071823733 2 ^1A2 -459.8052296537 3 ^1A2 -459.7563097670 1 ^3A2 -459.8202334677 2 ^3A2 -459.8038965924 3 ^3A2 -459.7761463045 Total SCF energy: -460.0504024112 Total RSTAR energy: -460.3011068640 Total CC3 energy: -460.3125022513 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3404190 | 9.26327 | 74713.332 | 93.16 | | ^1A1 | 2 | 0.4918894 | 13.38499 | 107957.246 | 94.22 | | ^1A1 | 3 | 0.5149057 | 14.01130 | 113008.727 | 83.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1911786 | 5.20224 | 41958.861 | 99.22 | | ^3A1 | 2 | 0.4610040 | 12.54456 | 101178.685 | 98.51 | | ^3A1 | 3 | 0.4794289 | 13.04592 | 105222.473 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1645320 | 4.47714 | 36110.595 | 88.14 | | ^1B1 | 2 | 0.4203410 | 11.43806 | 92254.186 | 92.05 | | ^1B1 | 3 | 0.4614468 | 12.55661 | 101275.858 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1509982 | 4.10887 | 33140.270 | 97.31 | | ^3B1 | 2 | 0.4052636 | 11.02778 | 88945.084 | 97.63 | | ^3B1 | 3 | 0.4537190 | 12.34632 | 99579.815 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1645320 | 4.47714 | 36110.595 | 88.14 | | ^1B2 | 2 | 0.4203410 | 11.43806 | 92254.186 | 92.05 | | ^1B2 | 3 | 0.4614468 | 12.55661 | 101275.858 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1509982 | 4.10887 | 33140.270 | 97.31 | | ^3B2 | 2 | 0.4052636 | 11.02778 | 88945.084 | 97.63 | | ^3B2 | 3 | 0.4537190 | 12.34632 | 99579.815 | 97.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4918864 | 13.38491 | 107956.581 | 93.48 | | ^1A2 | 2 | 0.4938349 | 13.43793 | 108384.228 | 93.73 | | ^1A2 | 3 | 0.5351729 | 14.56280 | 117456.871 | 25.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4794286 | 13.04592 | 105222.414 | 98.27 | | ^3A2 | 2 | 0.4898397 | 13.32922 | 107507.388 | 34.47 | | ^3A2 | 3 | 0.4961313 | 13.50042 | 108888.229 | 96.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9720832614 2 ^1A1 -459.8206128413 3 ^1A1 -459.7975966007 1 ^3A1 -460.1213236116 2 ^3A1 -459.8514982362 3 ^3A1 -459.8330733846 1 ^1B1 -460.1479702715 2 ^1B1 -459.8921612495 3 ^1B1 -459.8510554833 1 ^3B1 -460.1615040680 2 ^3B1 -459.9072386253 3 ^3B1 -459.8587832270 1 ^1B2 -460.1479702715 2 ^1B2 -459.8921612495 3 ^1B2 -459.8510554833 1 ^3B2 -460.1615040680 2 ^3B2 -459.9072386253 3 ^3B2 -459.8587832270 1 ^1A2 -459.8206158706 2 ^1A2 -459.8186673694 3 ^1A2 -459.7773293628 1 ^3A2 -459.8330736543 2 ^3A2 -459.8226625459 3 ^3A2 -459.8163709706 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16329.270 4111.782 Date and time (Linux) : Wed Jan 22 19:53:58 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 32 minutes 15 seconds Total wall time used in DALTON: 1 hour 8 minutes 33 seconds Date and time (Linux) : Wed Jan 22 19:53:58 2020 Host name : nazare095.cluster